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ENAMINE-ZINC06904634

 MMsINC code: MMs01712071
Type: Tautomer
Formula: C10H19ClN+
SMILES:   ClCCC[NH2+]CC1CCC=CC1
InChI:   InChI=1/C10H18ClN/c11-7-4-8-12-9-10-5-2-1-3-6-10/h1-2,10,12H,3-9H2/p+1/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.19336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.722 g/mol  logS: -1.31019  SlogP: 1.535  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0555742  Sterimol/B1: 2.55602  Sterimol/B2: 2.96354  Sterimol/B3: 3.31337
  Sterimol/B4: 4.85758  Sterimol/L: 14.7689 
 
 Surface and Volume Properties
  Accessible surface: 433.781  Positive charged surface: 308.85  Negative charged surface: 124.931  Volume: 203.125
  Hydrophobic surface: 304.028  Hydrophilic surface: 129.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01712070
ENAMINE-ZINC06904634