MMsINC Database Search


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MMsINC code: MMs02666717

Type: Ionized
Formula: C₁₇H₁₁ClNO₂-

SMILES:

Clc1ccccc1-c1nc2c(cc(cc2)C)c(c1)C(=O)[O-]

InChI:

InChI=1/C17H12ClNO2/c1-10-6-7-15-12(8-10)13(17(20)21)9-16(19-15)11-4-2-3-5-14(11)18/h2-9H,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9184 kcal/mol

Physical Properties
Molecular Weight: 296.733 g/mol	logS: -5.80666	SlogP: 3.22712	Reactive groups: 0

Topological Properties
Globularity: 0.0609109	Sterimol/B1: 3.42357	Sterimol/B2: 3.78738	Sterimol/B3: 4.54119
Sterimol/B4: 6.12614	Sterimol/L: 15.1915

Surface and Volume Properties
Accessible surface: 509.057	Positive charged surface: 223.822	Negative charged surface: 278.526	Volume: 271
Hydrophobic surface: 416.066	Hydrophilic surface: 92.991

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

search links for this molecule:

Parent related molecule:

MMs02666716
PUBCHEM-ZINC00374523