MMsINC Database Search


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MMsINC code: MMs02500534

Type: Ionized
Formula: C₂₀H₂₁O₇-

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C/c1cc(OCC(=O)[O-])c(OC)cc1

InChI:

InChI=1/C20H22O7/c1-23-15-8-7-13(9-16(15)27-12-19(21)22)5-6-14-10-17(24-2)20(26-4)18(11-14)25-3/h5-11H,12H2,1-4H3,(H,21,22)/p-1/b6-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.112 kcal/mol

Physical Properties
Molecular Weight: 373.381 g/mol	logS: -4.76725	SlogP: 2.0201	Reactive groups: 0

Topological Properties
Globularity: 0.202097	Sterimol/B1: 2.13851	Sterimol/B2: 4.6293	Sterimol/B3: 5.63364
Sterimol/B4: 7.60562	Sterimol/L: 17.1104

Surface and Volume Properties
Accessible surface: 648.105	Positive charged surface: 484.598	Negative charged surface: 163.508	Volume: 354.875
Hydrophobic surface: 519.748	Hydrophilic surface: 128.357

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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:

MMs02500533
NCID-ZINC05811032