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ACDBLOCKS-ZINC02582714

 MMsINC code: MMs00001150
Type: Ionized
Formula: C10H8NO2-
SMILES:   O=C([O-])c1[nH]c2cc(ccc2c1)C
InChI:   InChI=1/C10H9NO2/c1-6-2-3-7-5-9(10(12)13)11-8(7)4-6/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)=17.7446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.179 g/mol  logS: -2.53147  SlogP: 0.83982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105059  Sterimol/B1: 2.12651  Sterimol/B2: 2.52068  Sterimol/B3: 2.90394
  Sterimol/B4: 5.01501  Sterimol/L: 12.2286 
 
 Surface and Volume Properties
  Accessible surface: 362.906  Positive charged surface: 175.922  Negative charged surface: 181.941  Volume: 164.25
  Hydrophobic surface: 244.752  Hydrophilic surface: 118.154
 
 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:


MMs00001149
ACDBLOCKS-ZINC02582714