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MMsINC code: MMs00967636

Type: Ionized
Formula: C₁₈H₁₄ClN₂O₃-

SMILES:

Clc1cc2c([nH]c(C(=O)[O-])c2CC(=O)Nc2ccccc2C)cc1

InChI:

InChI=1/C18H15ClN2O3/c1-10-4-2-3-5-14(10)20-16(22)9-13-12-8-11(19)6-7-15(12)21-17(13)18(23)24/h2-8,21H,9H2,1H3,(H,20,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2751 kcal/mol

Physical Properties
Molecular Weight: 341.774 g/mol	logS: -4.98377	SlogP: 2.67439	Reactive groups: 0

Topological Properties
Globularity: 0.0770976	Sterimol/B1: 3.51698	Sterimol/B2: 3.58181	Sterimol/B3: 3.72888
Sterimol/B4: 7.00406	Sterimol/L: 15.4988

Surface and Volume Properties
Accessible surface: 545.552	Positive charged surface: 253.686	Negative charged surface: 286.869	Volume: 303.625
Hydrophobic surface: 435.273	Hydrophilic surface: 110.279

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00967635
CHEMDIV-ZINC04920672