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PUBCHEM-ZINC05518118

 MMsINC code: MMs03295417
Type: Ionized
Formula: C10H8NO2-
SMILES:   O=C([O-])Cc1[nH]c2c(c1)cccc2
InChI:   InChI=1/C10H9NO2/c12-10(13)6-8-5-7-3-1-2-4-9(7)11-8/h1-5,11H,6H2,(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.8675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.179 g/mol  logS: -2.11902  SlogP: 0.46027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172195  Sterimol/B1: 2.53257  Sterimol/B2: 2.76742  Sterimol/B3: 3.63139
  Sterimol/B4: 4.41172  Sterimol/L: 12.2585 
 
 Surface and Volume Properties
  Accessible surface: 361.859  Positive charged surface: 177.22  Negative charged surface: 178.963  Volume: 164.375
  Hydrophobic surface: 260.138  Hydrophilic surface: 101.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs03295416
PUBCHEM-ZINC05518118