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NCID-ZINC01597386

 MMsINC code: MMs02251254
Type: Neutral
Formula: C17H18O6
SMILES:   O1c2c(C=CC1=O)c(OC)c1c(occ1)c2CC(O)C(O)CC
InChI:   InChI=1/C17H18O6/c1-3-12(18)13(19)8-11-16-10(6-7-22-16)15(21-2)9-4-5-14(20)23-17(9)11/h4-7,12-13,18-19H,3,8H2,1-2H3/t12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.325 g/mol  logS: -4.42564  SlogP: 2.04787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449636  Sterimol/B1: 2.73965  Sterimol/B2: 3.44194  Sterimol/B3: 5.80924
  Sterimol/B4: 6.43528  Sterimol/L: 15.8159 
 
 Surface and Volume Properties
  Accessible surface: 530.476  Positive charged surface: 335.963  Negative charged surface: 190.028  Volume: 293.875
  Hydrophobic surface: 389.682  Hydrophilic surface: 140.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.