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MMsINC code: MMs00770569

Type: Ionized
Formula: C₁₆H₁₂Cl₂NO₄-

SMILES:

Clc1cc(Cl)ccc1Oc1ccc(NC(=O)CCC(=O)[O-])cc1

InChI:

InChI=1/C16H13Cl2NO4/c17-10-1-6-14(13(18)9-10)23-12-4-2-11(3-5-12)19-15(20)7-8-16(21)22/h1-6,9H,7-8H2,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2293 kcal/mol

Physical Properties
Molecular Weight: 353.181 g/mol	logS: -4.85839	SlogP: 3.2543	Reactive groups: 0

Topological Properties
Globularity: 0.0492929	Sterimol/B1: 4.3239	Sterimol/B2: 4.47521	Sterimol/B3: 4.5996
Sterimol/B4: 4.95928	Sterimol/L: 18.6455

Surface and Volume Properties
Accessible surface: 583.21	Positive charged surface: 248.066	Negative charged surface: 335.143	Volume: 298.875
Hydrophobic surface: 441.035	Hydrophilic surface: 142.175

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00770568
CHEMBRIDGE-ZINC04513201