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KEYORGANICS-ZINC04106494

 MMsINC code: MMs02123453
Type: Neutral
Formula: C13H15N
SMILES:   N#CC1(CCCC1)c1cc(ccc1)C
InChI:   InChI=1/C13H15N/c1-11-5-4-6-12(9-11)13(10-14)7-2-3-8-13/h4-6,9H,2-3,7-8H2,1H3

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Potential Energy
Epot(MMFF94)=52.9988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.27 g/mol  logS: -3.60314  SlogP: 3.3304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111578  Sterimol/B1: 2.42902  Sterimol/B2: 3.18464  Sterimol/B3: 4.627
  Sterimol/B4: 5.81672  Sterimol/L: 11.5491 
 
 Surface and Volume Properties
  Accessible surface: 409.839  Positive charged surface: 243.508  Negative charged surface: 166.331  Volume: 203.25
  Hydrophobic surface: 353.836  Hydrophilic surface: 56.003
 
 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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Ions/Tautomers related molecules: no related molecules available.