MMsINC Database Search


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MMsINC code: MMs01411112

Type: Neutral
Formula: C₁₇H₁₆ClNO₅

SMILES:

Clc1ccccc1NC(=O)COC(=O)c1ccc(OC)cc1OC

InChI:

InChI=1/C17H16ClNO5/c1-22-11-7-8-12(15(9-11)23-2)17(21)24-10-16(20)19-14-6-4-3-5-13(14)18/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)=109.866 kcal/mol

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

Topological Properties
Globularity: 0.0131167	Sterimol/B1: 1.969	Sterimol/B2: 2.97897	Sterimol/B3: 2.98018
Sterimol/B4: 8.78868	Sterimol/L: 17.6871

Surface and Volume Properties
Accessible surface: 609.191	Positive charged surface: 387.704	Negative charged surface: 221.487	Volume: 309.125
Hydrophobic surface: 521.642	Hydrophilic surface: 87.549

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.