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CHEMBRIDGE-ZINC04278465

 MMsINC code: MMs00767245
Type: Neutral
Formula: C15H13ClO4
SMILES:   Clc1cc(ccc1OCc1cc(ccc1)C(O)=O)CO
InChI:   InChI=1/C15H13ClO4/c16-13-7-10(8-17)4-5-14(13)20-9-11-2-1-3-12(6-11)15(18)19/h1-7,17H,8-9H2,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.718 g/mol  logS: -3.67787  SlogP: 3.6423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605228  Sterimol/B1: 2.43584  Sterimol/B2: 3.92795  Sterimol/B3: 4.61121
  Sterimol/B4: 6.31984  Sterimol/L: 16.8989 
 
 Surface and Volume Properties
  Accessible surface: 527.509  Positive charged surface: 280.618  Negative charged surface: 246.892  Volume: 259.75
  Hydrophobic surface: 362.731  Hydrophilic surface: 164.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00767246
CHEMBRIDGE-ZINC04278465