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PUBCHEM-ZINC05964926

 MMsINC code: MMs03465307
Type: Neutral
Formula: C7H11N
SMILES:   N1CC=CC=C1CC
InChI:   InChI=1/C7H11N/c1-2-7-5-3-4-6-8-7/h3-5,8H,2,6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.3267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 109.172 g/mol  logS: -0.79264  SlogP: 1.4397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140698  Sterimol/B1: 2.27935  Sterimol/B2: 3.25129  Sterimol/B3: 3.58436
  Sterimol/B4: 3.94425  Sterimol/L: 10.0366 
 
 Surface and Volume Properties
  Accessible surface: 304.818  Positive charged surface: 219.582  Negative charged surface: 85.2366  Volume: 128.875
  Hydrophobic surface: 230.697  Hydrophilic surface: 74.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.