MMsINC Database Search


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MMsINC code: MMs01976327

Type: Ionized
Formula: C₁₉H₁₅O₆-

SMILES:

O1c2c(cccc2)C(=O)C(OC(C(=O)[O-])C)=C1c1ccc(OC)cc1

InChI:

InChI=1/C19H16O6/c1-11(19(21)22)24-18-16(20)14-5-3-4-6-15(14)25-17(18)12-7-9-13(23-2)10-8-12/h3-11H,1-2H3,(H,21,22)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.695 kcal/mol

Physical Properties
Molecular Weight: 339.323 g/mol	logS: -5.26878	SlogP: 1.7941	Reactive groups: 1

Topological Properties
Globularity: 0.0817318	Sterimol/B1: 2.40176	Sterimol/B2: 3.1666	Sterimol/B3: 4.78765
Sterimol/B4: 9.31901	Sterimol/L: 16.3809

Surface and Volume Properties
Accessible surface: 568.164	Positive charged surface: 334.081	Negative charged surface: 234.082	Volume: 307.375
Hydrophobic surface: 443.1	Hydrophilic surface: 125.064

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs01976326
IFLAB-ZINC00151198