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NCID-ZINC01620982

 MMsINC code: MMs02268941
Type: Neutral
Formula: C7H9NO2
SMILES:   O(CC)c1cc[n+]([O-])cc1
InChI:   InChI=1/C7H9NO2/c1-2-10-7-3-5-8(9)6-4-7/h3-6H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.3299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.154 g/mol  logS: -0.83762  SlogP: 0.7187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257112  Sterimol/B1: 2.37512  Sterimol/B2: 2.37629  Sterimol/B3: 3.68149
  Sterimol/B4: 3.98425  Sterimol/L: 11.716 
 
 Surface and Volume Properties
  Accessible surface: 329.276  Positive charged surface: 180.599  Negative charged surface: 148.677  Volume: 136.125
  Hydrophobic surface: 254.975  Hydrophilic surface: 74.301
 
 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.