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PUBCHEM-ZINC05931186

 MMsINC code: MMs03449734
Type: Ionized
Formula: C11H8NO3-
SMILES:   Oc1c2nc(ccc2ccc1C(=O)[O-])C
InChI:   InChI=1/C11H9NO3/c1-6-2-3-7-4-5-8(11(14)15)10(13)9(7)12-6/h2-5,13H,1H3,(H,14,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.3692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.189 g/mol  logS: -2.15471  SlogP: 0.61232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00925357  Sterimol/B1: 2.37633  Sterimol/B2: 2.3774  Sterimol/B3: 2.86186
  Sterimol/B4: 5.64164  Sterimol/L: 12.3223 
 
 Surface and Volume Properties
  Accessible surface: 384.411  Positive charged surface: 191.244  Negative charged surface: 187.604  Volume: 180.75
  Hydrophobic surface: 254.416  Hydrophilic surface: 129.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03449733
PUBCHEM-ZINC05931186