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NCID-ZINC01581628

 MMsINC code: MMs02238914
Type: Neutral
Formula: C15H12O8
SMILES:   O1c2c(C(O)=CC1=O)c(OC(C(O)=O)C)c1c(occ1)c2OC
InChI:   InChI=1/C15H12O8/c1-6(15(18)19)22-11-7-3-4-21-12(7)14(20-2)13-10(11)8(16)5-9(17)23-13/h3-6,16H,1-2H3,(H,18,19)/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.253 g/mol  logS: -4.31422  SlogP: 2.1112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452043  Sterimol/B1: 2.26071  Sterimol/B2: 3.74077  Sterimol/B3: 4.78517
  Sterimol/B4: 7.41157  Sterimol/L: 14.1117 
 
 Surface and Volume Properties
  Accessible surface: 494.06  Positive charged surface: 292.693  Negative charged surface: 197.374  Volume: 262.25
  Hydrophobic surface: 281.807  Hydrophilic surface: 212.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs02238915
NCID-ZINC01581628