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ENAMINE-ZINC06651058

 MMsINC code: MMs01691898
Type: Ionized
Formula: C13H26NO+
SMILES:   OC(C[NH2+]C1CC2C(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/p+1/t10-,11+,12-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=23.5439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.357 g/mol  logS: -2.88774  SlogP: 1.2895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124198  Sterimol/B1: 3.51385  Sterimol/B2: 3.78444  Sterimol/B3: 3.88554
  Sterimol/B4: 4.3201  Sterimol/L: 13.8464 
 
 Surface and Volume Properties
  Accessible surface: 458.844  Positive charged surface: 388.175  Negative charged surface: 70.6691  Volume: 239.25
  Hydrophobic surface: 380.09  Hydrophilic surface: 78.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01691897
ENAMINE-ZINC06651058