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MMsINC code: MMs02893631

Type: Neutral
Formula: C₁₉H₁₆ClNO₃

SMILES:

Clc1ccc2c(nc(cc2C(O)=O)-c2cc(OCC)ccc2)c1C

InChI:

InChI=1/C19H16ClNO3/c1-3-24-13-6-4-5-12(9-13)17-10-15(19(22)23)14-7-8-16(20)11(2)18(14)21-17/h4-10H,3H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9975 kcal/mol

Physical Properties
Molecular Weight: 341.794 g/mol	logS: -5.61035	SlogP: 4.96052	Reactive groups: 0

Topological Properties
Globularity: 0.00833901	Sterimol/B1: 2.4092	Sterimol/B2: 2.4834	Sterimol/B3: 4.71527
Sterimol/B4: 7.44191	Sterimol/L: 16.3196

Surface and Volume Properties
Accessible surface: 573.449	Positive charged surface: 304.274	Negative charged surface: 259.059	Volume: 312.375
Hydrophobic surface: 438.116	Hydrophilic surface: 135.333

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02893632
PUBCHEM-ZINC02526035