MMsINC Database Search


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MMsINC code: MMs00592089

Type: Neutral
Formula: C₁₆H₁₅ClO₄

SMILES:

Clc1ccccc1COC(=O)c1c(OC)cccc1OC

InChI:

InChI=1/C16H15ClO4/c1-19-13-8-5-9-14(20-2)15(13)16(18)21-10-11-6-3-4-7-12(11)17/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2223 kcal/mol

Physical Properties
Molecular Weight: 306.745 g/mol	logS: -4.36956	SlogP: 3.9806	Reactive groups: 0

Topological Properties
Globularity: 0.127484	Sterimol/B1: 2.35211	Sterimol/B2: 4.50609	Sterimol/B3: 4.54186
Sterimol/B4: 9.52422	Sterimol/L: 14.5662

Surface and Volume Properties
Accessible surface: 557.367	Positive charged surface: 340.042	Negative charged surface: 217.325	Volume: 281.75
Hydrophobic surface: 516.051	Hydrophilic surface: 41.316

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.