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CHEMBRIDGE-ZINC04841086

 MMsINC code: MMs00798246
Type: Neutral
Formula: C12H18ClNO2
SMILES:   Clc1cc(CNC(CC)CO)c(OC)cc1
InChI:   InChI=1/C12H18ClNO2/c1-3-11(8-15)14-7-9-6-10(13)4-5-12(9)16-2/h4-6,11,14-15H,3,7-8H2,1-2H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.734 g/mol  logS: -2.23649  SlogP: 2.4755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116528  Sterimol/B1: 2.34909  Sterimol/B2: 4.38447  Sterimol/B3: 5.15216
  Sterimol/B4: 6.31755  Sterimol/L: 12.9703 
 
 Surface and Volume Properties
  Accessible surface: 481.983  Positive charged surface: 326.689  Negative charged surface: 155.294  Volume: 238.75
  Hydrophobic surface: 397.711  Hydrophilic surface: 84.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00798247
CHEMBRIDGE-ZINC04841086