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MMsINC code: MMs02711309

Type: Ionized
Formula: C₁₈H₁₆Cl₂NO₄-

SMILES:

Clc1cc(NC(=O)Cc2ccc(OC(C(=O)[O-])(C)C)cc2)cc(Cl)c1

InChI:

InChI=1/C18H17Cl2NO4/c1-18(2,17(23)24)25-15-5-3-11(4-6-15)7-16(22)21-14-9-12(19)8-13(20)10-14/h3-6,8-10H,7H2,1-2H3,(H,21,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5835 kcal/mol

Physical Properties
Molecular Weight: 381.235 g/mol	logS: -5.84601	SlogP: 3.08187	Reactive groups: 0

Topological Properties
Globularity: 0.108963	Sterimol/B1: 3.95767	Sterimol/B2: 4.65908	Sterimol/B3: 4.98092
Sterimol/B4: 5.50955	Sterimol/L: 16.2895

Surface and Volume Properties
Accessible surface: 625.373	Positive charged surface: 274.553	Negative charged surface: 350.82	Volume: 330.875
Hydrophobic surface: 488.31	Hydrophilic surface: 137.063

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02711308
PUBCHEM-ZINC00597631