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NCID-ZINC01635821

 MMsINC code: MMs02279492
Type: Neutral
Formula: C15H18O6
SMILES:   O(C)c1cc(ccc1O)C=C(C(OCC)=O)C(OCC)=O
InChI:   InChI=1/C15H18O6/c1-4-20-14(17)11(15(18)21-5-2)8-10-6-7-12(16)13(9-10)19-3/h6-9,16H,4-5H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.303 g/mol  logS: -3.03304  SlogP: 1.9104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951805  Sterimol/B1: 2.49891  Sterimol/B2: 2.63565  Sterimol/B3: 4.95503
  Sterimol/B4: 7.73831  Sterimol/L: 15.3834 
 
 Surface and Volume Properties
  Accessible surface: 536.056  Positive charged surface: 384.008  Negative charged surface: 152.048  Volume: 276.125
  Hydrophobic surface: 384.037  Hydrophilic surface: 152.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.