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PUBCHEM-ZINC03704308

 MMsINC code: MMs03050465
Type: Neutral
Formula: C11H14ClN
SMILES:   Clc1cc(ccc1)C1NCC(C1)C
InChI:   InChI=1/C11H14ClN/c1-8-5-11(13-7-8)9-3-2-4-10(12)6-9/h2-4,6,8,11,13H,5,7H2,1H3/t8-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.693 g/mol  logS: -2.61382  SlogP: 3.106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124767  Sterimol/B1: 2.30622  Sterimol/B2: 3.98128  Sterimol/B3: 4.57217
  Sterimol/B4: 4.85383  Sterimol/L: 12.2015 
 
 Surface and Volume Properties
  Accessible surface: 403.908  Positive charged surface: 237.996  Negative charged surface: 165.912  Volume: 195.25
  Hydrophobic surface: 363.004  Hydrophilic surface: 40.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03050466
PUBCHEM-ZINC03704308