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PUBCHEM-ZINC05158035

 MMsINC code: MMs03214361
Type: Ionized
Formula: C9H9NO2
SMILES:   O=C([O-])C[n+]1ccc(cc1)C=C
InChI:   InChI=1/C9H9NO2/c1-2-8-3-5-10(6-4-8)7-9(11)12/h2-6H,1,7H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.4486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.176 g/mol  logS: -1.34934  SlogP: -0.3666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607651  Sterimol/B1: 2.63576  Sterimol/B2: 3.1493  Sterimol/B3: 3.2591
  Sterimol/B4: 4.27435  Sterimol/L: 11.8228 
 
 Surface and Volume Properties
  Accessible surface: 360.161  Positive charged surface: 211.584  Negative charged surface: 148.578  Volume: 162
  Hydrophobic surface: 198.339  Hydrophilic surface: 161.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 1
  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:


MMs03214360
PUBCHEM-ZINC05158035