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CHEMBLOCK-ZINC02522707

 MMsINC code: MMs00532813
Type: Neutral
Formula: C7H15N
SMILES:   NCCC1CCCC1
InChI:   InChI=1/C7H15N/c8-6-5-7-3-1-2-4-7/h7H,1-6,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.19617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 113.204 g/mol  logS: -1.76972  SlogP: 1.5254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12588  Sterimol/B1: 2.35503  Sterimol/B2: 2.6905  Sterimol/B3: 3.05866
  Sterimol/B4: 4.63559  Sterimol/L: 10.3556 
 
 Surface and Volume Properties
  Accessible surface: 319.184  Positive charged surface: 268.909  Negative charged surface: 50.275  Volume: 136.375
  Hydrophobic surface: 251.986  Hydrophilic surface: 67.198
 
 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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Ions/Tautomers related molecules


MMs00532814
CHEMBLOCK-ZINC02522707