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ACROSORGANICS-ZINC04261977

 MMsINC code: MMs00017077
Type: Tautomer
Formula: C8H15N
SMILES:   NCCC=1CCCCC=1
InChI:   InChI=1/C8H15N/c9-7-6-8-4-2-1-3-5-8/h4H,1-3,5-7,9H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.12609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.215 g/mol  logS: -1.24925  SlogP: 1.8356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124212  Sterimol/B1: 2.83262  Sterimol/B2: 3.11255  Sterimol/B3: 3.57109
  Sterimol/B4: 3.69621  Sterimol/L: 11.0071 
 
 Surface and Volume Properties
  Accessible surface: 337.104  Positive charged surface: 271.663  Negative charged surface: 65.4414  Volume: 149.375
  Hydrophobic surface: 256.677  Hydrophilic surface: 80.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00017076
ACROSORGANICS-ZINC04261977