MMsINC Database Search


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MMsINC code: MMs00589663

Type: Neutral
Formula: C₁₆H₁₅ClO₄

SMILES:

Clc1cc(C)c(OC(=O)c2c(OC)cccc2OC)cc1

InChI:

InChI=1/C16H15ClO4/c1-10-9-11(17)7-8-12(10)21-16(18)15-13(19-2)5-4-6-14(15)20-3/h4-9H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0681 kcal/mol

Physical Properties
Molecular Weight: 306.745 g/mol	logS: -4.49446	SlogP: 3.88482	Reactive groups: 0

Topological Properties
Globularity: 0.0257197	Sterimol/B1: 2.17822	Sterimol/B2: 3.59768	Sterimol/B3: 3.85753
Sterimol/B4: 7.90868	Sterimol/L: 15.3025

Surface and Volume Properties
Accessible surface: 525.329	Positive charged surface: 315.81	Negative charged surface: 209.518	Volume: 280.625
Hydrophobic surface: 490.492	Hydrophilic surface: 34.837

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.