MMsINC Database Search


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MMsINC code: MMs02293818

Type: Neutral
Formula: C₂₁H₁₆O₆

SMILES:

O1C(=CC(=O)C=C1\C=C\c1cc(O)c(O)cc1)\C=C\c1cc(O)c(O)cc1

InChI:

InChI=1/C21H16O6/c22-15-11-16(5-1-13-3-7-18(23)20(25)9-13)27-17(12-15)6-2-14-4-8-19(24)21(26)10-14/h1-12,23-26H/b5-1+,6-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4737 kcal/mol

Physical Properties
Molecular Weight: 364.353 g/mol	logS: -4.65418	SlogP: 3.6027	Reactive groups: 1

Topological Properties
Globularity: 0.00307025	Sterimol/B1: 2.12711	Sterimol/B2: 2.38645	Sterimol/B3: 5.91996
Sterimol/B4: 7.26622	Sterimol/L: 17.9436

Surface and Volume Properties
Accessible surface: 646.37	Positive charged surface: 336.858	Negative charged surface: 309.512	Volume: 331.5
Hydrophobic surface: 402.468	Hydrophilic surface: 243.902

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.