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NCID-ZINC01644938

 MMsINC code: MMs02285937
Type: Neutral
Formula: C9H11NO2
SMILES:   O(C\C=C\C)c1cc[n+]([O-])cc1
InChI:   InChI=1/C9H11NO2/c1-2-3-8-12-9-4-6-10(11)7-5-9/h2-7H,8H2,1H3/b3-2+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.192 g/mol  logS: -1.33704  SlogP: 1.2749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247207  Sterimol/B1: 2.20103  Sterimol/B2: 2.90545  Sterimol/B3: 3.74156
  Sterimol/B4: 3.90223  Sterimol/L: 13.9856 
 
 Surface and Volume Properties
  Accessible surface: 387.694  Positive charged surface: 208.552  Negative charged surface: 179.143  Volume: 167.5
  Hydrophobic surface: 301.497  Hydrophilic surface: 86.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.