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CHEMBRIDGE-ZINC01181217

MMsINC code: MMs00682217

Type: Neutral
Formula: C23H19NO4
SMILES:   O1c2c(cccc2)C(c2c1cccc2)C(=O)Nc1cc(ccc1)C(OCC)=O
InChI:   InChI=1/C23H19NO4/c1-2-27-23(26)15-8-7-9-16(14-15)24-22(25)21-17-10-3-5-12-19(17)28-20-13-6-4-11-18(20)21/h3-14,21H,2H2,1H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=108.583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.408 g/mol  logS: -6.31669  SlogP: 4.7396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161546  Sterimol/B1: 3.9063  Sterimol/B2: 5.12115  Sterimol/B3: 5.35862
  Sterimol/B4: 6.98025  Sterimol/L: 15.4303 
 
 Surface and Volume Properties
  Accessible surface: 653.278  Positive charged surface: 385.851  Negative charged surface: 267.427  Volume: 354.375
  Hydrophobic surface: 568.402  Hydrophilic surface: 84.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.