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AURORAFEINCHEMIE-ZINC04728747

 MMsINC code: MMs00470429
Type: Neutral
Formula: C13H21NO2
SMILES:   OC(=O)C(N)CC12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C13H21NO2/c14-11(12(15)16)7-13-4-8-1-9(5-13)3-10(2-8)6-13/h8-11H,1-7,14H2,(H,15,16)/t8-,9+,10-,11-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=67.5341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.316 g/mol  logS: -4.13758  SlogP: 2.0048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253243  Sterimol/B1: 2.35046  Sterimol/B2: 3.59723  Sterimol/B3: 3.99323
  Sterimol/B4: 5.52795  Sterimol/L: 11.6118 
 
 Surface and Volume Properties
  Accessible surface: 410.674  Positive charged surface: 305.951  Negative charged surface: 104.723  Volume: 219.625
  Hydrophobic surface: 273.843  Hydrophilic surface: 136.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.