MMsINC Database Search


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MMsINC code: MMs01411066

Type: Neutral
Formula: C₁₇H₁₅ClO₅

SMILES:

Clc1ccc(cc1)C(=O)COC(=O)c1ccc(OC)cc1OC

InChI:

InChI=1/C17H15ClO5/c1-21-13-7-8-14(16(9-13)22-2)17(20)23-10-15(19)11-3-5-12(18)6-4-11/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1753 kcal/mol

Physical Properties
Molecular Weight: 334.755 g/mol	logS: -4.70091	SlogP: 3.3969	Reactive groups: 0

Topological Properties
Globularity: 0.0059591	Sterimol/B1: 1.969	Sterimol/B2: 2.37628	Sterimol/B3: 2.37629
Sterimol/B4: 8.39233	Sterimol/L: 19.327

Surface and Volume Properties
Accessible surface: 588.66	Positive charged surface: 356.064	Negative charged surface: 232.597	Volume: 299.375
Hydrophobic surface: 505.866	Hydrophilic surface: 82.794

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.