MMsINC Database Search


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MMsINC code: MMs02289329

Type: Neutral
Formula: C₂₂H₁₈O₈

SMILES:

O1c2cc(ccc2OC1)\C=C(/C(=C\c1cc2OCOc2cc1)/C(OC)=O)\C(OC)=O

InChI:

InChI=1/C22H18O8/c1-25-21(23)15(7-13-3-5-17-19(9-13)29-11-27-17)16(22(24)26-2)8-14-4-6-18-20(10-14)30-12-28-18/h3-10H,11-12H2,1-2H3/b15-7-,16-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.152 kcal/mol

Physical Properties
Molecular Weight: 410.378 g/mol	logS: -4.8837	SlogP: 2.957	Reactive groups: 0

Topological Properties
Globularity: 0.0735637	Sterimol/B1: 2.3058	Sterimol/B2: 2.37509	Sterimol/B3: 6.4924
Sterimol/B4: 7.58901	Sterimol/L: 19.3693

Surface and Volume Properties
Accessible surface: 661.737	Positive charged surface: 487.679	Negative charged surface: 174.058	Volume: 364.75
Hydrophobic surface: 521.716	Hydrophilic surface: 140.021

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.