MMsINC Database Search


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MMsINC code: MMs02590005

Type: Neutral
Formula: C₁₇H₁₅ClO₄

SMILES:

Clc1ccc(cc1)C(=O)COC(=O)c1ccc(OCC)cc1

InChI:

InChI=1/C17H15ClO4/c1-2-21-15-9-5-13(6-10-15)17(20)22-11-16(19)12-3-7-14(18)8-4-12/h3-10H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3005 kcal/mol

Physical Properties
Molecular Weight: 318.756 g/mol	logS: -4.97774	SlogP: 3.7784	Reactive groups: 0

Topological Properties
Globularity: 0.00505048	Sterimol/B1: 2.37531	Sterimol/B2: 2.37783	Sterimol/B3: 3.07359
Sterimol/B4: 5.74535	Sterimol/L: 20.5355

Surface and Volume Properties
Accessible surface: 576.925	Positive charged surface: 300.145	Negative charged surface: 276.781	Volume: 290.375
Hydrophobic surface: 474.762	Hydrophilic surface: 102.163

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.