MMsINC Database Search


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MMsINC code: MMs01875076

Type: Ionized
Formula: C₁₉H₁₅O₆-

SMILES:

O1c2c(cc(cc2\C=C\C(=O)c2ccc(cc2O)C)C(=O)[O-])COC1

InChI:

InChI=1/C19H16O6/c1-11-2-4-15(17(21)6-11)16(20)5-3-12-7-13(19(22)23)8-14-9-24-10-25-18(12)14/h2-8,21H,9-10H2,1H3,(H,22,23)/p-1/b5-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9335 kcal/mol

Physical Properties
Molecular Weight: 339.323 g/mol	logS: -4.32625	SlogP: 2.09312	Reactive groups: 1

Topological Properties
Globularity: 0.0239788	Sterimol/B1: 2.55562	Sterimol/B2: 3.54	Sterimol/B3: 5.35034
Sterimol/B4: 5.9465	Sterimol/L: 17.2403

Surface and Volume Properties
Accessible surface: 576.89	Positive charged surface: 324.645	Negative charged surface: 252.245	Volume: 306
Hydrophobic surface: 372.516	Hydrophilic surface: 204.374

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs01875075
IBS-ZINC04026739