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PUBCHEM-ZINC03932734

 MMsINC code: MMs03084795
Type: Neutral
Formula: C33H34N2O5
SMILES:   OC1C(O)C(N(Cc2cc(O)ccc2)C(=O)N(Cc2cc(O)ccc2)C1Cc1ccccc1)Cc1c
cccc1
InChI:   InChI=1/C33H34N2O5/c36-27-15-7-13-25(17-27)21-34-29(19-23-9-3-1-4-10-23)31(38)32(39)30(20-24-11-5-2-6-12-24)35(33(34)40)22-26-14-8-16-28(37)18-26/h1-18,29-32,36-39H,19-22H2/t29-,30-,31+,32+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=234.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 538.644 g/mol  logS: -5.60675  SlogP: 5.01274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.279254  Sterimol/B1: 2.38508  Sterimol/B2: 4.62174  Sterimol/B3: 7.14162
  Sterimol/B4: 9.2139  Sterimol/L: 16.1841 
 
 Surface and Volume Properties
  Accessible surface: 760.614  Positive charged surface: 469.032  Negative charged surface: 291.582  Volume: 518.125
  Hydrophobic surface: 597.633  Hydrophilic surface: 162.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.