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OTAVA-ZINC00950487

 MMsINC code: MMs02557640
Type: Neutral
Formula: C27H24N2O6
SMILES:   O1c2c(C=C(C(=O)Nc3cc(OCC)c(NC(=O)c4ccccc4)cc3OCC)C1=O)cccc2
InChI:   InChI=1/C27H24N2O6/c1-3-33-23-16-21(29-26(31)19-14-18-12-8-9-13-22(18)35-27(19)32)24(34-4-2)15-20(23)28-25(30)17-10-6-5-7-11-17/h5-16H,3-4H2,1-2H3,(H,28,30)(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.497 g/mol  logS: -7.50219  SlogP: 4.6774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211422  Sterimol/B1: 2.27852  Sterimol/B2: 2.41643  Sterimol/B3: 3.68917
  Sterimol/B4: 12.2555  Sterimol/L: 22.8609 
 
 Surface and Volume Properties
  Accessible surface: 794.482  Positive charged surface: 489.758  Negative charged surface: 304.724  Volume: 440.375
  Hydrophobic surface: 634.981  Hydrophilic surface: 159.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.