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NCID-ZINC01640347

 MMsINC code: MMs02282391
Type: Neutral
Formula: C7H14ClN
SMILES:   ClCC1CCC(N)CC1
InChI:   InChI=1/C7H14ClN/c8-5-6-1-3-7(9)4-2-6/h6-7H,1-5,9H2/t6-,7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.67357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.649 g/mol  logS: -1.07943  SlogP: 1.7427  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.147048  Sterimol/B1: 2.38553  Sterimol/B2: 2.67216  Sterimol/B3: 3.07402
  Sterimol/B4: 4.95588  Sterimol/L: 10.7062 
 
 Surface and Volume Properties
  Accessible surface: 332.496  Positive charged surface: 230.003  Negative charged surface: 102.493  Volume: 152.125
  Hydrophobic surface: 206.598  Hydrophilic surface: 125.898
 
 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


MMs02282392
NCID-ZINC01640347