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ENAMINE-ZINC03888517

 MMsINC code: MMs01529567
Type: Neutral
Formula: C12H11ClO4
SMILES:   Clc1ccc(cc1)C(=O)CC(=O)C(OCC)=O
InChI:   InChI=1/C12H11ClO4/c1-2-17-12(16)11(15)7-10(14)8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.669 g/mol  logS: -3.37273  SlogP: 2.045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00990142  Sterimol/B1: 2.37532  Sterimol/B2: 2.37643  Sterimol/B3: 3.50589
  Sterimol/B4: 4.28133  Sterimol/L: 17.4556 
 
 Surface and Volume Properties
  Accessible surface: 474.084  Positive charged surface: 244.871  Negative charged surface: 229.213  Volume: 224
  Hydrophobic surface: 343.606  Hydrophilic surface: 130.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01529568
ENAMINE-ZINC03888517