MMsINC Database Search


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MMsINC code: MMs02218840

Type: Neutral
Formula: C₂₀H₂₀O₇

SMILES:

O1c2c(c(OC)c(OC)c(OC)c2OC)C(=O)C=C1c1ccc(OC)cc1

InChI:

InChI=1/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.979 kcal/mol

Physical Properties
Molecular Weight: 372.373 g/mol	logS: -4.80039	SlogP: 3.3458	Reactive groups: 1

Topological Properties
Globularity: 0.0388478	Sterimol/B1: 3.34141	Sterimol/B2: 3.67902	Sterimol/B3: 5.61585
Sterimol/B4: 5.73672	Sterimol/L: 18.4297

Surface and Volume Properties
Accessible surface: 615.174	Positive charged surface: 480.262	Negative charged surface: 134.912	Volume: 343.75
Hydrophobic surface: 549.915	Hydrophilic surface: 65.259

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.