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MMsINC code: MMs00877434

Type: Ionized
Formula: C₁₉H₁₆ClN₂O₅-

SMILES:

Clc1cc(NC(=O)Cc2c3c([nH]c2C(=O)[O-])cccc3)c(OC)cc1OC

InChI:

InChI=1/C19H17ClN2O5/c1-26-15-9-16(27-2)14(8-12(15)20)21-17(23)7-11-10-5-3-4-6-13(10)22-18(11)19(24)25/h3-6,8-9,22H,7H2,1-2H3,(H,21,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7391 kcal/mol

Physical Properties
Molecular Weight: 387.799 g/mol	logS: -4.92406	SlogP: 2.38317	Reactive groups: 0

Topological Properties
Globularity: 0.0562314	Sterimol/B1: 2.89534	Sterimol/B2: 3.07273	Sterimol/B3: 4.34737
Sterimol/B4: 8.26324	Sterimol/L: 17.8745

Surface and Volume Properties
Accessible surface: 594.883	Positive charged surface: 342.499	Negative charged surface: 248.078	Volume: 337.75
Hydrophobic surface: 475.404	Hydrophilic surface: 119.479

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00877433
CHEMDIV-ZINC02461780