MMsINC Database Search


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MMsINC code: MMs02553396

Type: Neutral
Formula: C₂₂H₂₀O₉

SMILES:

O1c2c(C(=O)C(OC)=C1c1ccc(OC)cc1)c(OC(=O)C)c(OC)c(OC(=O)C)c2

InChI:

InChI=1/C22H20O9/c1-11(23)29-16-10-15-17(21(20(16)27-4)30-12(2)24)18(25)22(28-5)19(31-15)13-6-8-14(26-3)9-7-13/h6-10H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.445 kcal/mol

Physical Properties
Molecular Weight: 428.393 g/mol	logS: -5.4427	SlogP: 3.1447	Reactive groups: 1

Topological Properties
Globularity: 0.0562152	Sterimol/B1: 2.26032	Sterimol/B2: 3.63506	Sterimol/B3: 3.92441
Sterimol/B4: 10.7813	Sterimol/L: 18.2323

Surface and Volume Properties
Accessible surface: 679.835	Positive charged surface: 469.875	Negative charged surface: 209.96	Volume: 383.875
Hydrophobic surface: 574.753	Hydrophilic surface: 105.082

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.