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CHEMDIV-ZINC02923955

 MMsINC code: MMs00891965
Type: Neutral
Formula: C12H18ClNO
SMILES:   Clc1cc(ccc1)CNCCCOCC
InChI:   InChI=1/C12H18ClNO/c1-2-15-8-4-7-14-10-11-5-3-6-12(13)9-11/h3,5-6,9,14H,2,4,7-8,10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.8294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.735 g/mol  logS: -2.53129  SlogP: 3.1226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533783  Sterimol/B1: 2.27354  Sterimol/B2: 3.94598  Sterimol/B3: 4.41638
  Sterimol/B4: 4.56986  Sterimol/L: 16.9264 
 
 Surface and Volume Properties
  Accessible surface: 503.072  Positive charged surface: 328.293  Negative charged surface: 174.78  Volume: 234.875
  Hydrophobic surface: 451.647  Hydrophilic surface: 51.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00891966
CHEMDIV-ZINC02923955