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VITASM-ZINC04673511

 MMsINC code: MMs03954874
Type: Neutral
Formula: C11H14ClN
SMILES:   Clc1ccc(cc1)CN1CCCC1
InChI:   InChI=1/C11H14ClN/c12-11-5-3-10(4-6-11)9-13-7-1-2-8-13/h3-6H,1-2,7-9H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.0695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.693 g/mol  logS: -2.543  SlogP: 3.2022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111152  Sterimol/B1: 2.60638  Sterimol/B2: 2.83058  Sterimol/B3: 4.05493
  Sterimol/B4: 4.61441  Sterimol/L: 13.2429 
 
 Surface and Volume Properties
  Accessible surface: 406.302  Positive charged surface: 252.712  Negative charged surface: 153.59  Volume: 199.375
  Hydrophobic surface: 397.747  Hydrophilic surface: 8.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03954875
VITASM-ZINC04673511