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MDPI-ZINC03852365

 MMsINC code: MMs02183832
Type: Neutral
Formula: C12H13ClO2
SMILES:   Clc1ccc(cc1)\C=C\C(OC(C)C)=O
InChI:   InChI=1/C12H13ClO2/c1-9(2)15-12(14)8-5-10-3-6-11(13)7-4-10/h3-9H,1-2H3/b8-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.2744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.687 g/mol  logS: -3.66114  SlogP: 3.3048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365253  Sterimol/B1: 2.15937  Sterimol/B2: 3.23087  Sterimol/B3: 4.40164
  Sterimol/B4: 4.51694  Sterimol/L: 15.8469 
 
 Surface and Volume Properties
  Accessible surface: 470.206  Positive charged surface: 230.139  Negative charged surface: 240.067  Volume: 217.25
  Hydrophobic surface: 390.798  Hydrophilic surface: 79.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.