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IBS-ZINC00091038

MMsINC code: MMs01729738

Type: Neutral
Formula: C20H16O5
SMILES:   O1c2cc(OC(C(O)=O)c3ccccc3)ccc2C2=C(CCC2)C1=O
InChI:   InChI=1/C20H16O5/c21-19(22)18(12-5-2-1-3-6-12)24-13-9-10-15-14-7-4-8-16(14)20(23)25-17(15)11-13/h1-3,5-6,9-11,18H,4,7-8H2,(H,21,22)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=104.166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.343 g/mol  logS: -5.34565  SlogP: 3.8433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512308  Sterimol/B1: 2.70218  Sterimol/B2: 3.58105  Sterimol/B3: 5.25952
  Sterimol/B4: 5.5749  Sterimol/L: 17.49 
 
 Surface and Volume Properties
  Accessible surface: 576.246  Positive charged surface: 333.174  Negative charged surface: 243.072  Volume: 306.375
  Hydrophobic surface: 432.139  Hydrophilic surface: 144.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01729739
IBS-ZINC00091038