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NCID-ZINC06041224

 MMsINC code: MMs02519427
Type: Neutral
Formula: C13H21NO2
SMILES:   O(C(=O)C1CCC=CC1)C1CCN(CC1)C
InChI:   InChI=1/C13H21NO2/c1-14-9-7-12(8-10-14)16-13(15)11-5-3-2-4-6-11/h2-3,11-12H,4-10H2,1H3/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=15.0573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.316 g/mol  logS: -1.13918  SlogP: 1.9801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428331  Sterimol/B1: 3.15839  Sterimol/B2: 3.17027  Sterimol/B3: 3.47551
  Sterimol/B4: 3.99563  Sterimol/L: 15.3217 
 
 Surface and Volume Properties
  Accessible surface: 469.029  Positive charged surface: 383.888  Negative charged surface: 85.1411  Volume: 236.125
  Hydrophobic surface: 411.954  Hydrophilic surface: 57.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02519428
NCID-ZINC06041224