MMsINC Database Search


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MMsINC code: MMs01410220

Type: Neutral
Formula: C₁₇H₁₆ClNO₅

SMILES:

Clc1ccc(NC(=O)COC(=O)c2cccc(OC)c2OC)cc1

InChI:

InChI=1/C17H16ClNO5/c1-22-14-5-3-4-13(16(14)23-2)17(21)24-10-15(20)19-12-8-6-11(18)7-9-12/h3-9H,10H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.806 kcal/mol

Physical Properties
Molecular Weight: 349.77 g/mol	logS: -4.59809	SlogP: 3.1527	Reactive groups: 0

Topological Properties
Globularity: 0.0139263	Sterimol/B1: 2.77005	Sterimol/B2: 2.93198	Sterimol/B3: 4.01141
Sterimol/B4: 5.93031	Sterimol/L: 20.2778

Surface and Volume Properties
Accessible surface: 605.978	Positive charged surface: 378.581	Negative charged surface: 227.397	Volume: 310.75
Hydrophobic surface: 520.565	Hydrophilic surface: 85.413

Pharmacophoric Properties
Hydrogen bond donors: 1	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.