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OTAVA-ZINC04539987

 MMsINC code: MMs02584817
Type: Neutral
Formula: C24H19NO5
SMILES:   O1C(Cc2c(ccc(c2)C(=O)Nc2ccccc2C(OC)=O)C1=O)c1ccccc1
InChI:   InChI=1/C24H19NO5/c1-29-23(27)19-9-5-6-10-20(19)25-22(26)16-11-12-18-17(13-16)14-21(30-24(18)28)15-7-3-2-4-8-15/h2-13,21H,14H2,1H3,(H,25,26)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.418 g/mol  logS: -6.0701  SlogP: 4.27517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331847  Sterimol/B1: 2.00152  Sterimol/B2: 2.9092  Sterimol/B3: 4.53956
  Sterimol/B4: 8.7645  Sterimol/L: 19.5964 
 
 Surface and Volume Properties
  Accessible surface: 671.897  Positive charged surface: 401.292  Negative charged surface: 270.605  Volume: 373.625
  Hydrophobic surface: 558.256  Hydrophilic surface: 113.641
 
 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.