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MMsINC code: MMs00919243

Type: Ionized
Formula: C₁₈H₁₄ClN₂O₄-

SMILES:

Clc1cc(NC(=O)Cc2c3c([nH]c2C(=O)[O-])cccc3)ccc1OC

InChI:

InChI=1/C18H15ClN2O4/c1-25-15-7-6-10(8-13(15)19)20-16(22)9-12-11-4-2-3-5-14(11)21-17(12)18(23)24/h2-8,21H,9H2,1H3,(H,20,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8689 kcal/mol

Physical Properties
Molecular Weight: 357.773 g/mol	logS: -4.87368	SlogP: 2.37457	Reactive groups: 0

Topological Properties
Globularity: 0.0625668	Sterimol/B1: 2.66868	Sterimol/B2: 3.59298	Sterimol/B3: 4.87842
Sterimol/B4: 6.7112	Sterimol/L: 17.4469

Surface and Volume Properties
Accessible surface: 575.598	Positive charged surface: 302.824	Negative charged surface: 267.964	Volume: 313.625
Hydrophobic surface: 450.266	Hydrophilic surface: 125.332

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00919242
CHEMDIV-ZINC03906676