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PUBCHEM-ZINC00786534

 MMsINC code: MMs02738214
Type: Ionized
Formula: C24H16NO3-
SMILES:   O=C(Nc1c2c(ccc1)cccc2)c1ccccc1-c1ccccc1C(=O)[O-]
InChI:   InChI=1/C24H17NO3/c26-23(25-22-15-7-9-16-8-1-2-10-17(16)22)20-13-5-3-11-18(20)19-12-4-6-14-21(19)24(27)28/h1-15H,(H,25,26)(H,27,28)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.396 g/mol  logS: -7.88898  SlogP: 4.1226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.278874  Sterimol/B1: 3.56699  Sterimol/B2: 4.56621  Sterimol/B3: 6.8779
  Sterimol/B4: 7.02345  Sterimol/L: 14.5533 
 
 Surface and Volume Properties
  Accessible surface: 586.543  Positive charged surface: 292.604  Negative charged surface: 285.782  Volume: 350.25
  Hydrophobic surface: 514.215  Hydrophilic surface: 72.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02738213
PUBCHEM-ZINC00786534