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MMsINC code: MMs00915648

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₄

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7661 kcal/mol

Physical Properties
Molecular Weight: 372.808 g/mol	logS: -4.50724	SlogP: 4.07887	Reactive groups: 0

Topological Properties
Globularity: 0.118404	Sterimol/B1: 4.06382	Sterimol/B2: 4.12464	Sterimol/B3: 5.193
Sterimol/B4: 7.38032	Sterimol/L: 15.0476

Surface and Volume Properties
Accessible surface: 612.85	Positive charged surface: 372.107	Negative charged surface: 237.407	Volume: 334.625
Hydrophobic surface: 497.063	Hydrophilic surface: 115.787

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00915649
CHEMDIV-ZINC03660272