MMsINC Database Search


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MMsINC code: MMs01328516

Type: Ionized
Formula: C₁₉H₁₅O₆-

SMILES:

o1c2c(cc(cc2)CC(=O)c2ccc(OCC)cc2O)cc1C(=O)[O-]

InChI:

InChI=1/C19H16O6/c1-2-24-13-4-5-14(16(21)10-13)15(20)8-11-3-6-17-12(7-11)9-18(25-17)19(22)23/h3-7,9-10,21H,2,8H2,1H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4713 kcal/mol

Physical Properties
Molecular Weight: 339.323 g/mol	logS: -5.3629	SlogP: 2.32597	Reactive groups: 0

Topological Properties
Globularity: 0.025646	Sterimol/B1: 3.0293	Sterimol/B2: 3.10914	Sterimol/B3: 3.18517
Sterimol/B4: 5.26246	Sterimol/L: 20.802

Surface and Volume Properties
Accessible surface: 590.883	Positive charged surface: 317.635	Negative charged surface: 267.742	Volume: 308
Hydrophobic surface: 397.361	Hydrophilic surface: 193.522

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01328515
ENAMINE-ZINC03247175