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PUBCHEM-ZINC04228312

 MMsINC code: MMs03104103
Type: Neutral
Formula: C16H14O5
SMILES:   O1CC(c2ccc(OC)cc2O)C(=O)c2c1cc(O)cc2
InChI:   InChI=1/C16H14O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,17-18H,8H2,1H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.283 g/mol  logS: -2.91942  SlogP: 2.4653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139706  Sterimol/B1: 2.05167  Sterimol/B2: 3.71777  Sterimol/B3: 4.01447
  Sterimol/B4: 7.59651  Sterimol/L: 13.0917 
 
 Surface and Volume Properties
  Accessible surface: 493.936  Positive charged surface: 325.451  Negative charged surface: 168.484  Volume: 256.375
  Hydrophobic surface: 347.039  Hydrophilic surface: 146.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.