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PUBCHEM-ZINC06072040

 MMsINC code: MMs03524908
Type: Neutral
Formula: C7H11N
SMILES:   n1(cc(C)c(c1)C)C
InChI:   InChI=1/C7H11N/c1-6-4-8(3)5-7(6)2/h4-5H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.7462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 109.172 g/mol  logS: -0.04305  SlogP: 2.00114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580723  Sterimol/B1: 2.41592  Sterimol/B2: 2.51193  Sterimol/B3: 2.51621
  Sterimol/B4: 5.60929  Sterimol/L: 9.03542 
 
 Surface and Volume Properties
  Accessible surface: 312.452  Positive charged surface: 222.869  Negative charged surface: 89.5836  Volume: 129.875
  Hydrophobic surface: 277.492  Hydrophilic surface: 34.96
 
 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.