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PUBCHEM-ZINC06482462

 MMsINC code: MMs03758815
Type: Neutral
Formula: C16H14O7
SMILES:   O1C=2C(C(=O)C=C(C=2)CO)=C(O)C2=C1C=CC(O)C2C(OC)=O
InChI:   InChI=1/C16H14O7/c1-22-16(21)13-8(18)2-3-10-14(13)15(20)12-9(19)4-7(6-17)5-11(12)23-10/h2-5,8,13,17-18,20H,6H2,1H3/t8-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=80.8812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.281 g/mol  logS: -2.8321  SlogP: 0.188  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.107663  Sterimol/B1: 2.34931  Sterimol/B2: 2.41835  Sterimol/B3: 5.56052
  Sterimol/B4: 6.20159  Sterimol/L: 16.0319 
 
 Surface and Volume Properties
  Accessible surface: 525.144  Positive charged surface: 367.765  Negative charged surface: 157.379  Volume: 271.875
  Hydrophobic surface: 311.812  Hydrophilic surface: 213.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.