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PUBCHEM-ZINC02012676

 MMsINC code: MMs02850176
Type: Neutral
Formula: C12H10Cl2O4
SMILES:   Clc1c(OCC(O)=O)cc2c(C(=O)C(C2)C)c1Cl
InChI:   InChI=1/C12H10Cl2O4/c1-5-2-6-3-7(18-4-8(15)16)10(13)11(14)9(6)12(5)17/h3,5H,2,4H2,1H3,(H,15,16)/t5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.114 g/mol  logS: -3.47215  SlogP: 2.83167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353929  Sterimol/B1: 2.42976  Sterimol/B2: 2.55654  Sterimol/B3: 3.59542
  Sterimol/B4: 6.85646  Sterimol/L: 14.2847 
 
 Surface and Volume Properties
  Accessible surface: 472.898  Positive charged surface: 237.978  Negative charged surface: 234.92  Volume: 231.625
  Hydrophobic surface: 312.398  Hydrophilic surface: 160.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02850177
PUBCHEM-ZINC02012676