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PUBCHEM-ZINC01018235

 MMsINC code: MMs02758220
Type: Ionized
Formula: C10H8NO3-
SMILES:   o1nc(c2c1c(ccc2)C)CC(=O)[O-]
InChI:   InChI=1/C10H9NO3/c1-6-3-2-4-7-8(5-9(12)13)11-14-10(6)7/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)=25.3383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.178 g/mol  logS: -2.48262  SlogP: 0.42859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565733  Sterimol/B1: 3.03313  Sterimol/B2: 3.07334  Sterimol/B3: 3.44008
  Sterimol/B4: 5.61613  Sterimol/L: 10.9458 
 
 Surface and Volume Properties
  Accessible surface: 373.204  Positive charged surface: 176.121  Negative charged surface: 192.558  Volume: 172.125
  Hydrophobic surface: 262.516  Hydrophilic surface: 110.688
 
 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:


MMs02758219
PUBCHEM-ZINC01018235