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APOLLO-ZINC01507082

 MMsINC code: MMs00049352
Type: Neutral
Formula: C12H17N
SMILES:   N#CC12CC3(CC(C1)CC(C2)C3)C
InChI:   InChI=1/C12H17N/c1-11-3-9-2-10(4-11)6-12(5-9,7-11)8-13/h9-10H,2-7H2,1H3/t9-,10+,11-,12-

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Potential Energy
Epot(MMFF94)=37.4487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.275 g/mol  logS: -3.881  SlogP: 3.11648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.549308  Sterimol/B1: 3.62402  Sterimol/B2: 3.6247  Sterimol/B3: 4.1884
  Sterimol/B4: 5.03121  Sterimol/L: 9.57516 
 
 Surface and Volume Properties
  Accessible surface: 357.706  Positive charged surface: 255.383  Negative charged surface: 102.323  Volume: 188.375
  Hydrophobic surface: 275.949  Hydrophilic surface: 81.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.