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PUBCHEM-ZINC02001055

 MMsINC code: MMs02843350
Type: Neutral
Formula: C15H11NO3
SMILES:   o1c2c(nc1-c1ccccc1)c(ccc2)CC(O)=O
InChI:   InChI=1/C15H11NO3/c17-13(18)9-11-7-4-8-12-14(11)16-15(19-12)10-5-2-1-3-6-10/h1-8H,9H2,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.257 g/mol  logS: -4.73142  SlogP: 3.12187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326324  Sterimol/B1: 2.82098  Sterimol/B2: 3.38918  Sterimol/B3: 4.63803
  Sterimol/B4: 5.79307  Sterimol/L: 13.6265 
 
 Surface and Volume Properties
  Accessible surface: 476.242  Positive charged surface: 270.214  Negative charged surface: 206.028  Volume: 234
  Hydrophobic surface: 356.257  Hydrophilic surface: 119.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02843351
PUBCHEM-ZINC02001055