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PUBCHEM-ZINC05514351

 MMsINC code: MMs03293966
Type: Neutral
Formula: C10H13NO2
SMILES:   O(CCCC)c1ccc(N=O)cc1
InChI:   InChI=1/C10H13NO2/c1-2-3-8-13-10-6-4-9(11-12)5-7-10/h4-7H,2-3,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.4865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.219 g/mol  logS: -2.9364  SlogP: 3.2634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213866  Sterimol/B1: 2.37575  Sterimol/B2: 2.37666  Sterimol/B3: 3.66469
  Sterimol/B4: 4.10828  Sterimol/L: 14.3687 
 
 Surface and Volume Properties
  Accessible surface: 405.987  Positive charged surface: 236.619  Negative charged surface: 169.368  Volume: 183.625
  Hydrophobic surface: 366.879  Hydrophilic surface: 39.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.