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ENAMINE-ZINC06651058

 MMsINC code: MMs01691897
Type: Neutral
Formula: C13H25NO
SMILES:   OC(CNC1CC2C(CC1)CCCC2)C
InChI:   InChI=1/C13H25NO/c1-10(15)9-14-13-7-6-11-4-2-3-5-12(11)8-13/h10-15H,2-9H2,1H3/t10-,11+,12-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=37.912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.349 g/mol  logS: -2.91213  SlogP: 2.3157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115014  Sterimol/B1: 3.4989  Sterimol/B2: 3.56605  Sterimol/B3: 3.78091
  Sterimol/B4: 4.63647  Sterimol/L: 13.8524 
 
 Surface and Volume Properties
  Accessible surface: 447.51  Positive charged surface: 359.384  Negative charged surface: 88.126  Volume: 235
  Hydrophobic surface: 366.721  Hydrophilic surface: 80.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs01691898
ENAMINE-ZINC06651058