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PUBCHEM-ZINC02584493

 MMsINC code: MMs02904608
Type: Neutral
Formula: C12H17NO3
SMILES:   O(CCCCCC)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H17NO3/c1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15/h6-9H,2-5,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.272 g/mol  logS: -4.30013  SlogP: 3.5539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160478  Sterimol/B1: 2.37529  Sterimol/B2: 2.37673  Sterimol/B3: 3.71487
  Sterimol/B4: 4.11533  Sterimol/L: 17.6313 
 
 Surface and Volume Properties
  Accessible surface: 478.805  Positive charged surface: 287.975  Negative charged surface: 190.831  Volume: 223
  Hydrophobic surface: 367.231  Hydrophilic surface: 111.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.