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MMsINC code: MMs03966753

Type: Ionized
Formula: C₁₇H₁₄Cl₂NO₆-

SMILES:

Clc1cc(Cl)ccc1OCC(=O)Nc1cc(OC)c(OC)cc1C(=O)[O-]

InChI:

InChI=1/C17H15Cl2NO6/c1-24-14-6-10(17(22)23)12(7-15(14)25-2)20-16(21)8-26-13-4-3-9(18)5-11(13)19/h3-7H,8H2,1-2H3,(H,20,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3398 kcal/mol

Physical Properties
Molecular Weight: 399.206 g/mol	logS: -5.23088	SlogP: 2.3916	Reactive groups: 0

Topological Properties
Globularity: 0.00939542	Sterimol/B1: 2.41295	Sterimol/B2: 3.0081	Sterimol/B3: 4.51803
Sterimol/B4: 6.88464	Sterimol/L: 19.9943

Surface and Volume Properties
Accessible surface: 634.054	Positive charged surface: 334.026	Negative charged surface: 300.028	Volume: 333.625
Hydrophobic surface: 502.902	Hydrophilic surface: 131.152

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	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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Parent related molecule:

MMs03966752
VITASM-ZINC04825591