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OTAVA-ZINC04540016

 MMsINC code: MMs02584837
Type: Neutral
Formula: C24H21NO4
SMILES:   O1C(Cc2c(ccc(c2)C(=O)Nc2ccc(OCC)cc2)C1=O)c1ccccc1
InChI:   InChI=1/C24H21NO4/c1-2-28-20-11-9-19(10-12-20)25-23(26)17-8-13-21-18(14-17)15-22(29-24(21)27)16-6-4-3-5-7-16/h3-14,22H,2,15H2,1H3,(H,25,26)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.435 g/mol  logS: -6.06596  SlogP: 4.88727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203032  Sterimol/B1: 2.82707  Sterimol/B2: 3.34343  Sterimol/B3: 3.70175
  Sterimol/B4: 7.37311  Sterimol/L: 21.8936 
 
 Surface and Volume Properties
  Accessible surface: 683.466  Positive charged surface: 397.314  Negative charged surface: 286.152  Volume: 372.25
  Hydrophobic surface: 561.026  Hydrophilic surface: 122.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.