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PUBCHEM-ZINC00658322

 MMsINC code: MMs02722092
Type: Neutral
Formula: C28H30N2O6
SMILES:   O1CCC(CC1)(C(=O)Nc1ccc(cc1)C(=O)Nc1ccc(OC)cc1OC)c1ccc(OC)cc1
InChI:   InChI=1/C28H30N2O6/c1-33-22-10-6-20(7-11-22)28(14-16-36-17-15-28)27(32)29-21-8-4-19(5-9-21)26(31)30-24-13-12-23(34-2)18-25(24)35-3/h4-13,18H,14-17H2,1-3H3,(H,29,32)(H,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.556 g/mol  logS: -5.98161  SlogP: 4.6516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698178  Sterimol/B1: 2.3013  Sterimol/B2: 3.66619  Sterimol/B3: 5.94808
  Sterimol/B4: 10.1038  Sterimol/L: 22.602 
 
 Surface and Volume Properties
  Accessible surface: 799.497  Positive charged surface: 586.199  Negative charged surface: 213.298  Volume: 466.25
  Hydrophobic surface: 714.245  Hydrophilic surface: 85.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.