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ASINEX-ZINC03847691

 MMsINC code: MMs00290520
Type: Ionized
Formula: C10H8NO2-
SMILES:   O=C([O-])c1[nH]c2c(cccc2)c1C
InChI:   InChI=1/C10H9NO2/c1-6-7-4-2-3-5-8(7)11-9(6)10(12)13/h2-5,11H,1H3,(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.4526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.179 g/mol  logS: -2.21802  SlogP: 0.83982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139877  Sterimol/B1: 2.37381  Sterimol/B2: 2.37532  Sterimol/B3: 2.37566
  Sterimol/B4: 6.1173  Sterimol/L: 11.2269 
 
 Surface and Volume Properties
  Accessible surface: 353.205  Positive charged surface: 172.534  Negative charged surface: 175.271  Volume: 164.375
  Hydrophobic surface: 242.13  Hydrophilic surface: 111.075
 
 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:


MMs00290519
ASINEX-ZINC03847691