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NCID-ZINC01568907

 MMsINC code: MMs02229630
Type: Tautomer
Formula: C9H17N
SMILES:   N(CC=C=CCCC)(C)C
InChI:   InChI=1/C9H17N/c1-4-5-6-7-8-9-10(2)3/h6,8H,4-5,9H2,1-3H3/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=7.82613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.242 g/mol  logS: -1.5459  SlogP: 2.0594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880837  Sterimol/B1: 2.26376  Sterimol/B2: 2.74619  Sterimol/B3: 3.13906
  Sterimol/B4: 5.14761  Sterimol/L: 12.2897 
 
 Surface and Volume Properties
  Accessible surface: 391.398  Positive charged surface: 318.872  Negative charged surface: 72.5262  Volume: 177.5
  Hydrophobic surface: 336.203  Hydrophilic surface: 55.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02229629
NCID-ZINC01568907