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NCID-ZINC01714059

 MMsINC code: MMs02340416
Type: Neutral
Formula: C11H12O5
SMILES:   O1C(C1C(O)=O)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C11H12O5/c1-14-7-4-3-6(5-8(7)15-2)9-10(16-9)11(12)13/h3-5,9-10H,1-2H3,(H,12,13)/t9-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.212 g/mol  logS: -1.74652  SlogP: 1.3238  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0457892  Sterimol/B1: 2.52035  Sterimol/B2: 2.98541  Sterimol/B3: 3.33181
  Sterimol/B4: 6.83353  Sterimol/L: 13.7886 
 
 Surface and Volume Properties
  Accessible surface: 442.504  Positive charged surface: 313.884  Negative charged surface: 128.62  Volume: 205.625
  Hydrophobic surface: 305.431  Hydrophilic surface: 137.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02340417
NCID-ZINC01714059