MMsINC Database Search


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MMsINC code: MMs02298479

Type: Ionized
Formula: C₁₃H₉ClNO₂-

SMILES:

Clc1cccc(Nc2ccccc2)c1C(=O)[O-]

InChI:

InChI=1/C13H10ClNO2/c14-10-7-4-8-11(12(10)13(16)17)15-9-5-2-1-3-6-9/h1-8,15H,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8636 kcal/mol

Physical Properties
Molecular Weight: 246.673 g/mol	logS: -3.96934	SlogP: 2.4471	Reactive groups: 0

Topological Properties
Globularity: 0.0374392	Sterimol/B1: 2.73402	Sterimol/B2: 2.8394	Sterimol/B3: 4.07194
Sterimol/B4: 5.0981	Sterimol/L: 13.8267

Surface and Volume Properties
Accessible surface: 435.281	Positive charged surface: 185.832	Negative charged surface: 249.45	Volume: 221.125
Hydrophobic surface: 365.159	Hydrophilic surface: 70.122

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

MMs02298478
NCID-ZINC01661343