MMsINC Database Search


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MMsINC code: MMs02348627

Type: Ionized
Formula: C₁₇H₁₁ClNO₂-

SMILES:

Clc1ccccc1-c1nc2c(cccc2)c(C(=O)[O-])c1C

InChI:

InChI=1/C17H12ClNO2/c1-10-15(17(20)21)12-7-3-5-9-14(12)19-16(10)11-6-2-4-8-13(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)=74.5366 kcal/mol

Physical Properties
Molecular Weight: 296.733 g/mol	logS: -5.49321	SlogP: 3.22712	Reactive groups: 0

Topological Properties
Globularity: 0.100114	Sterimol/B1: 2.76211	Sterimol/B2: 3.86487	Sterimol/B3: 4.67713
Sterimol/B4: 7.14593	Sterimol/L: 14.2383

Surface and Volume Properties
Accessible surface: 497.637	Positive charged surface: 212.096	Negative charged surface: 279.64	Volume: 269.25
Hydrophobic surface: 413.467	Hydrophilic surface: 84.17

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:

MMs02348626
NCID-ZINC01724666