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PUBCHEM-ZINC02001091

 MMsINC code: MMs02843397
Type: Neutral
Formula: C13H11ClO4
SMILES:   Clc1ccc(cc1)-c1oc(cc1)C(O)CC(O)=O
InChI:   InChI=1/C13H11ClO4/c14-9-3-1-8(2-4-9)11-5-6-12(18-11)10(15)7-13(16)17/h1-6,10,15H,7H2,(H,16,17)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.3242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.68 g/mol  logS: -3.9147  SlogP: 3.2036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398568  Sterimol/B1: 3.01265  Sterimol/B2: 3.26032  Sterimol/B3: 3.32376
  Sterimol/B4: 5.5696  Sterimol/L: 16.3111 
 
 Surface and Volume Properties
  Accessible surface: 480.882  Positive charged surface: 233.301  Negative charged surface: 247.581  Volume: 230.875
  Hydrophobic surface: 341.289  Hydrophilic surface: 139.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02843398
PUBCHEM-ZINC02001091