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PUBCHEM-ZINC03935346

 MMsINC code: MMs03084833
Type: Neutral
Formula: C32H37N3O9
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)N1CCN(CC1C(=O)NCc1ccccc1)C(=O)c1cc(
OC)c(OC)c(OC)c1
InChI:   InChI=1/C32H37N3O9/c1-39-24-14-21(15-25(40-2)28(24)43-5)31(37)34-12-13-35(23(19-34)30(36)33-18-20-10-8-7-9-11-20)32(38)22-16-26(41-3)29(44-6)27(17-22)42-4/h7-11,14-17,23H,12-13,18-19H2,1-6H3,(H,33,36)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=292.898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 607.66 g/mol  logS: -5.65109  SlogP: 3.2878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17014  Sterimol/B1: 2.28769  Sterimol/B2: 2.99136  Sterimol/B3: 8.93933
  Sterimol/B4: 11.9899  Sterimol/L: 20.8782 
 
 Surface and Volume Properties
  Accessible surface: 960.912  Positive charged surface: 757.916  Negative charged surface: 202.996  Volume: 565.125
  Hydrophobic surface: 840.973  Hydrophilic surface: 119.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.