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APOLLO-ZINC02146787

 MMsINC code: MMs00050463
Type: Neutral
Formula: C8H13N
SMILES:   n1(cccc1)C(C)(C)C
InChI:   InChI=1/C8H13N/c1-8(2,3)9-6-4-5-7-9/h4-7H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.6837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 123.199 g/mol  logS: -0.70374  SlogP: 2.5546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261636  Sterimol/B1: 2.37601  Sterimol/B2: 2.89388  Sterimol/B3: 4.34088
  Sterimol/B4: 4.87321  Sterimol/L: 8.987 
 
 Surface and Volume Properties
  Accessible surface: 322.749  Positive charged surface: 198.341  Negative charged surface: 124.409  Volume: 147.625
  Hydrophobic surface: 244.603  Hydrophilic surface: 78.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.