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MMsINC code: MMs02893614

Type: Ionized
Formula: C₁₉H₁₅ClNO₂-

SMILES:

Clc1cc(ccc1)-c1nc2c(cc(cc2)CC)c(C(=O)[O-])c1C

InChI:

InChI=1/C19H16ClNO2/c1-3-12-7-8-16-15(9-12)17(19(22)23)11(2)18(21-16)13-5-4-6-14(20)10-13/h4-10H,3H2,1-2H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.932 kcal/mol

Physical Properties
Molecular Weight: 324.787 g/mol	logS: -6.48235	SlogP: 3.78949	Reactive groups: 0

Topological Properties
Globularity: 0.0624756	Sterimol/B1: 2.61481	Sterimol/B2: 4.42359	Sterimol/B3: 4.8137
Sterimol/B4: 5.79599	Sterimol/L: 16.2837

Surface and Volume Properties
Accessible surface: 562.697	Positive charged surface: 264.419	Negative charged surface: 291.208	Volume: 305.125
Hydrophobic surface: 453.725	Hydrophilic surface: 108.972

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02893613
PUBCHEM-ZINC02526009