MMsINC Database Search


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MMsINC code: MMs01758263

Type: Ionized
Formula: C₁₇H₁₁ClNO₂-

SMILES:

Clc1cc2c(nc(cc2C(=O)[O-])-c2ccc(cc2)C)cc1

InChI:

InChI=1/C17H12ClNO2/c1-10-2-4-11(5-3-10)16-9-14(17(20)21)13-8-12(18)6-7-15(13)19-16/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)=64.7514 kcal/mol

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

Topological Properties
Globularity: 0.016949	Sterimol/B1: 2.564	Sterimol/B2: 2.89082	Sterimol/B3: 4.22115
Sterimol/B4: 5.91018	Sterimol/L: 16.3957

Surface and Volume Properties
Accessible surface: 513.372	Positive charged surface: 215.655	Negative charged surface: 287.296	Volume: 270.5
Hydrophobic surface: 413.159	Hydrophilic surface: 100.213

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:

MMs01758262
IBS-ZINC00873978