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ENAMINE-ZINC02656382

 MMsINC code: MMs01279204
Type: Neutral
Formula: C13H17ClO4
SMILES:   Clc1cc(cc(OC)c1OCCC(C)C)C(O)=O
InChI:   InChI=1/C13H17ClO4/c1-8(2)4-5-18-12-10(14)6-9(13(15)16)7-11(12)17-3/h6-8H,4-5H2,1-3H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.8195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.728 g/mol  logS: -3.74875  SlogP: 3.4717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480116  Sterimol/B1: 2.27105  Sterimol/B2: 3.53937  Sterimol/B3: 4.30497
  Sterimol/B4: 6.93249  Sterimol/L: 15.1022 
 
 Surface and Volume Properties
  Accessible surface: 508.878  Positive charged surface: 326.133  Negative charged surface: 182.744  Volume: 253.625
  Hydrophobic surface: 360.831  Hydrophilic surface: 148.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01279205
ENAMINE-ZINC02656382