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NCID-ZINC05438561

 MMsINC code: MMs02462505
Type: Neutral
Formula: C11H19NO3
SMILES:   OC1CCN2C(CCCC2)C1C(OC)=O
InChI:   InChI=1/C11H19NO3/c1-15-11(14)10-8-4-2-3-6-12(8)7-5-9(10)13/h8-10,13H,2-7H2,1H3/t8-,9+,10+/m1/s1

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Potential Energy
Epot(MMFF94)=25.6802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.277 g/mol  logS: -0.5553  SlogP: 0.3947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268844  Sterimol/B1: 2.33047  Sterimol/B2: 2.79805  Sterimol/B3: 4.06241
  Sterimol/B4: 6.82362  Sterimol/L: 11.2346 
 
 Surface and Volume Properties
  Accessible surface: 411.651  Positive charged surface: 348.953  Negative charged surface: 62.6977  Volume: 209.625
  Hydrophobic surface: 350.588  Hydrophilic surface: 61.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02462506
NCID-ZINC05438561