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PUBCHEM-ZINC02489751

 MMsINC code: MMs02889313
Type: Neutral
Formula: C13H25NO2
SMILES:   OC(CN(CC1CCC=CC1)CC(O)C)C
InChI:   InChI=1/C13H25NO2/c1-11(15)8-14(9-12(2)16)10-13-6-4-3-5-7-13/h3-4,11-13,15-16H,5-10H2,1-2H3/t11-,12-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=76.739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.348 g/mol  logS: -0.74782  SlogP: 1.4063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144943  Sterimol/B1: 2.35621  Sterimol/B2: 3.06262  Sterimol/B3: 3.79401
  Sterimol/B4: 7.36305  Sterimol/L: 13.2574 
 
 Surface and Volume Properties
  Accessible surface: 475.613  Positive charged surface: 376.028  Negative charged surface: 99.5851  Volume: 246.625
  Hydrophobic surface: 341.245  Hydrophilic surface: 134.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02889314
PUBCHEM-ZINC02489751