MMsINC Database Search


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MMsINC code: MMs02293812

Type: Neutral
Formula: C₂₁H₁₆O₆

SMILES:

O1C(=CC(=CC1=O)\C=C\c1cc(O)c(O)cc1)\C=C\c1cc(O)c(O)cc1

InChI:

InChI=1/C21H16O6/c22-17-7-4-13(10-19(17)24)1-2-15-9-16(27-21(26)12-15)6-3-14-5-8-18(23)20(25)11-14/h1-12,22-25H/b2-1+,6-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.27 kcal/mol

Physical Properties
Molecular Weight: 364.353 g/mol	logS: -5.28108	SlogP: 3.6027	Reactive groups: 0

Topological Properties
Globularity: 0.00224231	Sterimol/B1: 2.20473	Sterimol/B2: 2.22595	Sterimol/B3: 5.83187
Sterimol/B4: 6.00932	Sterimol/L: 20.0594

Surface and Volume Properties
Accessible surface: 643.403	Positive charged surface: 335.49	Negative charged surface: 302.377	Volume: 332
Hydrophobic surface: 386.719	Hydrophilic surface: 256.684

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.