MMsINC Database Search


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MMsINC code: MMs02662302

Type: Ionized
Formula: C₂₀H₁₇ClNO₂-

SMILES:

Clc1cccc(-n2c(ccc2CCC(=O)[O-])-c2ccccc2)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.199 kcal/mol

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

Topological Properties
Globularity: 0.191067	Sterimol/B1: 2.42178	Sterimol/B2: 5.3308	Sterimol/B3: 6
Sterimol/B4: 6.27264	Sterimol/L: 15.1024

Surface and Volume Properties
Accessible surface: 560.248	Positive charged surface: 276.793	Negative charged surface: 283.456	Volume: 326
Hydrophobic surface: 463.749	Hydrophilic surface: 96.499

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:

MMs02662301
PUBCHEM-ZINC00359446