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PUBCHEM-ZINC05134515

 MMsINC code: MMs03209492
Type: Neutral
Formula: C7H13N
SMILES:   N1C2CCC1CCC2
InChI:   InChI=1/C7H13N/c1-2-6-4-5-7(3-1)8-6/h6-8H,1-5H2/t6-,7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.7746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 111.188 g/mol  logS: -0.66401  SlogP: 1.2909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.565396  Sterimol/B1: 2.49907  Sterimol/B2: 3.62021  Sterimol/B3: 3.62632
  Sterimol/B4: 4.0881  Sterimol/L: 7.74524 
 
 Surface and Volume Properties
  Accessible surface: 284.107  Positive charged surface: 231.063  Negative charged surface: 53.0442  Volume: 125.25
  Hydrophobic surface: 253.366  Hydrophilic surface: 30.741
 
 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


MMs03209493
PUBCHEM-ZINC05134515