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MMsINC code: MMs01917472

Type: Ionized
Formula: C₁₉H₁₄ClO₅-

SMILES:

Clc1ccccc1COc1cc2OC(=O)C(CC(=O)[O-])=C(c2cc1)C

InChI:

InChI=1/C19H15ClO5/c1-11-14-7-6-13(24-10-12-4-2-3-5-16(12)20)8-17(14)25-19(23)15(11)9-18(21)22/h2-8H,9-10H2,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0994 kcal/mol

Physical Properties
Molecular Weight: 357.769 g/mol	logS: -5.80177	SlogP: 3.0179	Reactive groups: 0

Topological Properties
Globularity: 0.0173224	Sterimol/B1: 2.36392	Sterimol/B2: 2.98292	Sterimol/B3: 4.03708
Sterimol/B4: 6.62242	Sterimol/L: 18.7631

Surface and Volume Properties
Accessible surface: 580.87	Positive charged surface: 266.986	Negative charged surface: 313.883	Volume: 318.125
Hydrophobic surface: 439.964	Hydrophilic surface: 140.906

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs01917471
IBS-ZINC05047241