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PUBCHEM-ZINC05513405

 MMsINC code: MMs03293267
Type: Neutral
Formula: C17H29NO
SMILES:   O=CNC(CCCCC)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C17H29NO/c1-2-3-4-5-16(18-12-19)17-9-13-6-14(10-17)8-15(7-13)11-17/h12-16H,2-11H2,1H3,(H,18,19)/t13-,14+,15-,16-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=40.3972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.425 g/mol  logS: -5.45175  SlogP: 3.8977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112187  Sterimol/B1: 3.18849  Sterimol/B2: 3.74874  Sterimol/B3: 3.92194
  Sterimol/B4: 6.69634  Sterimol/L: 14.9445 
 
 Surface and Volume Properties
  Accessible surface: 507.033  Positive charged surface: 409.758  Negative charged surface: 97.2747  Volume: 287.125
  Hydrophobic surface: 425.049  Hydrophilic surface: 81.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.