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MMsINC code: MMs00915649

Type: Ionized
Formula: C₁₉H₁₆ClN₂O₄-

SMILES:

Clc1cc(NC(=O)Cc2c3c(n(C)c2C(=O)[O-])cccc3)c(OC)cc1

InChI:

InChI=1/C19H17ClN2O4/c1-22-15-6-4-3-5-12(15)13(18(22)19(24)25)10-17(23)21-14-9-11(20)7-8-16(14)26-2/h3-9H,10H2,1-2H3,(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)=46.4942 kcal/mol

Physical Properties
Molecular Weight: 371.8 g/mol	logS: -4.76769	SlogP: 2.74417	Reactive groups: 0

Topological Properties
Globularity: 0.0954667	Sterimol/B1: 2.41203	Sterimol/B2: 2.99248	Sterimol/B3: 4.80117
Sterimol/B4: 8.29052	Sterimol/L: 15.3078

Surface and Volume Properties
Accessible surface: 572.08	Positive charged surface: 311.442	Negative charged surface: 255.423	Volume: 330.625
Hydrophobic surface: 487.374	Hydrophilic surface: 84.706

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:

MMs00915648
CHEMDIV-ZINC03660272