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MMsINC code: MMs01786578

Type: Ionized
Formula: C₂₄H₁₇O₆-

SMILES:

O1c2c(ccc(OCc3ccc(cc3)C(=O)[O-])c2)C(=CC1=O)c1ccc(OC)cc1

InChI:

InChI=1/C24H18O6/c1-28-18-8-6-16(7-9-18)21-13-23(25)30-22-12-19(10-11-20(21)22)29-14-15-2-4-17(5-3-15)24(26)27/h2-13H,14H2,1H3,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.909 kcal/mol

Physical Properties
Molecular Weight: 401.394 g/mol	logS: -6.647	SlogP: 3.07209	Reactive groups: 0

Topological Properties
Globularity: 0.0369401	Sterimol/B1: 2.1731	Sterimol/B2: 2.66011	Sterimol/B3: 4.65226
Sterimol/B4: 9.49273	Sterimol/L: 21.5284

Surface and Volume Properties
Accessible surface: 680.073	Positive charged surface: 380.134	Negative charged surface: 299.94	Volume: 370.75
Hydrophobic surface: 507.111	Hydrophilic surface: 172.962

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01786577
IBS-ZINC02106988