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ENAMINE-ZINC05051385

 MMsINC code: MMs01579264
Type: Neutral
Formula: C11H11ClO3
SMILES:   Clc1ccc(cc1)C(=O)C(CC(O)=O)C
InChI:   InChI=1/C11H11ClO3/c1-7(6-10(13)14)11(15)8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3,(H,13,14)/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.659 g/mol  logS: -2.38553  SlogP: 2.6335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087386  Sterimol/B1: 2.12591  Sterimol/B2: 3.44406  Sterimol/B3: 4.38241
  Sterimol/B4: 4.42534  Sterimol/L: 14.3341 
 
 Surface and Volume Properties
  Accessible surface: 421.256  Positive charged surface: 200.676  Negative charged surface: 220.58  Volume: 203.125
  Hydrophobic surface: 282.166  Hydrophilic surface: 139.09
 
 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


MMs01579265
ENAMINE-ZINC05051385