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ENAMINE-ZINC06904634

 MMsINC code: MMs01712070
Type: Neutral
Formula: C10H18ClN
SMILES:   ClCCCNCC1CCC=CC1
InChI:   InChI=1/C10H18ClN/c11-7-4-8-12-9-10-5-2-1-3-6-10/h1-2,10,12H,3-9H2/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.66323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.714 g/mol  logS: -1.33458  SlogP: 2.5612  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0590996  Sterimol/B1: 2.55544  Sterimol/B2: 2.9637  Sterimol/B3: 3.39465
  Sterimol/B4: 4.8072  Sterimol/L: 14.6413 
 
 Surface and Volume Properties
  Accessible surface: 427.948  Positive charged surface: 299.307  Negative charged surface: 128.641  Volume: 201
  Hydrophobic surface: 310.243  Hydrophilic surface: 117.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01712071
ENAMINE-ZINC06904634