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COMGENEX-ZINC06734752

MMsINC code: MMs01197326

Type: Neutral
Formula: C20H25NO4
SMILES:   O(CC(=O)c1c(C)c(n(C)c1C)C(OC)=O)c1ccccc1C(C)C
InChI:   InChI=1/C20H25NO4/c1-12(2)15-9-7-8-10-17(15)25-11-16(22)18-13(3)19(20(23)24-6)21(5)14(18)4/h7-10,12H,11H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=91.9613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.423 g/mol  logS: -4.07116  SlogP: 4.17284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984282  Sterimol/B1: 2.02943  Sterimol/B2: 4.16178  Sterimol/B3: 5.45956
  Sterimol/B4: 7.09613  Sterimol/L: 17.7475 
 
 Surface and Volume Properties
  Accessible surface: 639.058  Positive charged surface: 438.893  Negative charged surface: 200.164  Volume: 348.375
  Hydrophobic surface: 527.539  Hydrophilic surface: 111.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1

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Ions/Tautomers related molecules: no related molecules available.