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NCID-ZINC01688925

 MMsINC code: MMs02321528
Type: Tautomer
Formula: C10H17N
SMILES:   NC1C2CC(C2(C)C)C(=C1)C
InChI:   InChI=1/C10H17N/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-9H,5,11H2,1-3H3/t7-,8+,9+/m0/s1

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Potential Energy
Epot(MMFF94)=45.8971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.253 g/mol  logS: -1.99604  SlogP: 1.9359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.44319  Sterimol/B1: 2.34431  Sterimol/B2: 3.27085  Sterimol/B3: 4.20319
  Sterimol/B4: 6.65298  Sterimol/L: 9.17959 
 
 Surface and Volume Properties
  Accessible surface: 352.244  Positive charged surface: 206.197  Negative charged surface: 76.8734  Volume: 173.5
  Hydrophobic surface: 256.542  Hydrophilic surface: 95.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs02321527
NCID-ZINC01688925