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ACROSORGANICS-ZINC01577159

 MMsINC code: MMs00009415
Type: Neutral
Formula: C7H15N
SMILES:   N1(CCCCC1)CC
InChI:   InChI=1/C7H15N/c1-2-8-6-4-3-5-7-8/h2-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.90725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 113.204 g/mol  logS: -0.56979  SlogP: 1.4922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152096  Sterimol/B1: 2.65787  Sterimol/B2: 3.30306  Sterimol/B3: 3.52314
  Sterimol/B4: 4.11238  Sterimol/L: 10.0918 
 
 Surface and Volume Properties
  Accessible surface: 314.997  Positive charged surface: 264.456  Negative charged surface: 50.5413  Volume: 137.125
  Hydrophobic surface: 291.014  Hydrophilic surface: 23.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs00009416
ACROSORGANICS-ZINC01577159