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ACDBLOCKS-ZINC02582588

 MMsINC code: MMs00000990
Type: Neutral
Formula: C11H14ClN
SMILES:   Clc1cc(ccc1)CC1NCCC1
InChI:   InChI=1/C11H14ClN/c12-10-4-1-3-9(7-10)8-11-5-2-6-13-11/h1,3-4,7,11,13H,2,5-6,8H2/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.2903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.693 g/mol  logS: -2.47352  SlogP: 2.63447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113962  Sterimol/B1: 2.61769  Sterimol/B2: 2.84346  Sterimol/B3: 4.08687
  Sterimol/B4: 5.73188  Sterimol/L: 11.9634 
 
 Surface and Volume Properties
  Accessible surface: 406.127  Positive charged surface: 249.246  Negative charged surface: 156.881  Volume: 197.5
  Hydrophobic surface: 390.881  Hydrophilic surface: 15.246
 
 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


MMs00000991
ACDBLOCKS-ZINC02582588