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NCID-ZINC01692363

 MMsINC code: MMs02324113
Type: Neutral
Formula: C10H10Cl2O3
SMILES:   Clc1cc(Cl)ccc1OC(CC)C(O)=O
InChI:   InChI=1/C10H10Cl2O3/c1-2-8(10(13)14)15-9-4-3-6(11)5-7(9)12/h3-5,8H,2H2,1H3,(H,13,14)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.093 g/mol  logS: -3.42866  SlogP: 3.2354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169151  Sterimol/B1: 2.26318  Sterimol/B2: 2.82223  Sterimol/B3: 4.20283
  Sterimol/B4: 6.51526  Sterimol/L: 12.8552 
 
 Surface and Volume Properties
  Accessible surface: 422.329  Positive charged surface: 179.236  Negative charged surface: 243.093  Volume: 205.625
  Hydrophobic surface: 308.964  Hydrophilic surface: 113.365
 
 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


MMs02324114
NCID-ZINC01692363