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CHEMBLOCK-ZINC02522707

 MMsINC code: MMs00532814
Type: Tautomer
Formula: C7H16N+
SMILES:   [NH3+]CCC1CCCC1
InChI:   InChI=1/C7H15N/c8-6-5-7-3-1-2-4-7/h7H,1-6,8H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.68402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.212 g/mol  logS: -1.74533  SlogP: 0.8086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107223  Sterimol/B1: 2.47524  Sterimol/B2: 2.70682  Sterimol/B3: 2.99822
  Sterimol/B4: 4.63165  Sterimol/L: 10.4579 
 
 Surface and Volume Properties
  Accessible surface: 327.682  Positive charged surface: 292.71  Negative charged surface: 34.9718  Volume: 140.125
  Hydrophobic surface: 246.882  Hydrophilic surface: 80.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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:


MMs00532813
CHEMBLOCK-ZINC02522707