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PUBCHEM-ZINC00385468

 MMsINC code: MMs02669734
Type: Ionized
Formula: C10H8NO3-
SMILES:   o1nc(c2cc(ccc12)C)CC(=O)[O-]
InChI:   InChI=1/C10H9NO3/c1-6-2-3-9-7(4-6)8(11-14-9)5-10(12)13/h2-4H,5H2,1H3,(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.3132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.178 g/mol  logS: -2.79607  SlogP: 0.42859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621309  Sterimol/B1: 2.68343  Sterimol/B2: 2.84981  Sterimol/B3: 3.60681
  Sterimol/B4: 6.0684  Sterimol/L: 10.6304 
 
 Surface and Volume Properties
  Accessible surface: 369.06  Positive charged surface: 171.94  Negative charged surface: 192.431  Volume: 171.75
  Hydrophobic surface: 260.98  Hydrophilic surface: 108.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02669733
PUBCHEM-ZINC00385468