MMsINC Database Search


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MMsINC code: MMs01410170

Type: Neutral
Formula: C₁₇H₁₆ClNO₅

SMILES:

Clc1cc(NC(=O)COC(=O)c2cccc(OC)c2OC)ccc1

InChI:

InChI=1/C17H16ClNO5/c1-22-14-8-4-7-13(16(14)23-2)17(21)24-10-15(20)19-12-6-3-5-11(18)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)=108.165 kcal/mol

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

Topological Properties
Globularity: 0.0144363	Sterimol/B1: 2.96714	Sterimol/B2: 3.37008	Sterimol/B3: 4.03662
Sterimol/B4: 5.90512	Sterimol/L: 20.0315

Surface and Volume Properties
Accessible surface: 612.905	Positive charged surface: 380.477	Negative charged surface: 232.429	Volume: 312.125
Hydrophobic surface: 525.836	Hydrophilic surface: 87.069

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.