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PUBCHEM-ZINC05820891

 MMsINC code: MMs03399902
Type: Neutral
Formula: C13H25NO3
SMILES:   OC(C([N+](=O)[O-])CCCCC)C1CCCCC1
InChI:   InChI=1/C13H25NO3/c1-2-3-5-10-12(14(16)17)13(15)11-8-6-4-7-9-11/h11-13,15H,2-10H2,1H3/t12-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=27.8744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.347 g/mol  logS: -4.39772  SlogP: 3.1532  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.069326  Sterimol/B1: 3.04656  Sterimol/B2: 3.7592  Sterimol/B3: 3.95832
  Sterimol/B4: 4.60277  Sterimol/L: 16.1776 
 
 Surface and Volume Properties
  Accessible surface: 490.009  Positive charged surface: 340.654  Negative charged surface: 149.355  Volume: 254.625
  Hydrophobic surface: 376.018  Hydrophilic surface: 113.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.