MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02662304

Type: Ionized
Formula: C₂₀H₁₇ClNO₂-

SMILES:

Clc1cc(-n2c(ccc2CCC(=O)[O-])-c2ccccc2)ccc1C

InChI:

InChI=1/C20H18ClNO2/c1-14-7-8-17(13-18(14)21)22-16(10-12-20(23)24)9-11-19(22)15-5-3-2-4-6-15/h2-9,11,13H,10,12H2,1H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2283 kcal/mol

Physical Properties
Molecular Weight: 338.814 g/mol	logS: -5.16207	SlogP: 3.78859	Reactive groups: 0

Topological Properties
Globularity: 0.156465	Sterimol/B1: 2.00827	Sterimol/B2: 3.63946	Sterimol/B3: 4.45469
Sterimol/B4: 10.2776	Sterimol/L: 14.5378

Surface and Volume Properties
Accessible surface: 577.048	Positive charged surface: 291.549	Negative charged surface: 285.498	Volume: 326.25
Hydrophobic surface: 476.275	Hydrophilic surface: 100.773

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02662303
PUBCHEM-ZINC00359447