MMsINC Database Search


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MMsINC code: MMs00673290

Type: Neutral
Formula: C₁₉H₁₅ClO₅

SMILES:

Clc1ccccc1C=1C(=O)c2c(OC=1C)cc(OCC(OC)=O)cc2

InChI:

InChI=1/C19H15ClO5/c1-11-18(13-5-3-4-6-15(13)20)19(22)14-8-7-12(9-16(14)25-11)24-10-17(21)23-2/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7763 kcal/mol

Physical Properties
Molecular Weight: 358.777 g/mol	logS: -5.75828	SlogP: 3.8981	Reactive groups: 1

Topological Properties
Globularity: 0.032686	Sterimol/B1: 2.35513	Sterimol/B2: 3.62755	Sterimol/B3: 4.75757
Sterimol/B4: 6.57233	Sterimol/L: 20.0767

Surface and Volume Properties
Accessible surface: 596.494	Positive charged surface: 339.436	Negative charged surface: 257.058	Volume: 318.5
Hydrophobic surface: 513.806	Hydrophilic surface: 82.688

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.