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SIAL-ZINC05315797

 MMsINC code: MMs03929007
Type: Neutral
Formula: C13H14O6
SMILES:   O(C)c1cc(ccc1O)C(=O)CC(=O)C(OCC)=O
InChI:   InChI=1/C13H14O6/c1-3-19-13(17)11(16)7-10(15)8-4-5-9(14)12(6-8)18-2/h4-6,14H,3,7H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.249 g/mol  logS: -2.32687  SlogP: 1.1058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110526  Sterimol/B1: 2.38991  Sterimol/B2: 2.47293  Sterimol/B3: 3.51977
  Sterimol/B4: 5.46426  Sterimol/L: 16.8224 
 
 Surface and Volume Properties
  Accessible surface: 505.837  Positive charged surface: 340.11  Negative charged surface: 165.727  Volume: 242.25
  Hydrophobic surface: 317.375  Hydrophilic surface: 188.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs03929008
SIAL-ZINC05315797