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PUBCHEM-ZINC05134687

 MMsINC code: MMs03209673
Type: Neutral
Formula: C7H11N
SMILES:   N1C2CCC(C=C2)C1
InChI:   InChI=1/C7H11N/c1-3-7-4-2-6(1)5-8-7/h1,3,6-8H,2,4-5H2/t6-,7+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.6932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 109.172 g/mol  logS: -0.321  SlogP: 0.9244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.815214  Sterimol/B1: 2.47138  Sterimol/B2: 2.53821  Sterimol/B3: 4.71501
  Sterimol/B4: 4.87589  Sterimol/L: 7.24635 
 
 Surface and Volume Properties
  Accessible surface: 280.998  Positive charged surface: 224.443  Negative charged surface: 56.555  Volume: 121.25
  Hydrophobic surface: 220.011  Hydrophilic surface: 60.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03209674
PUBCHEM-ZINC05134687