MMsINC Database Search


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

MMsINC code: MMs03196585

Type: Ionized
Formula: C₁₉H₁₇ClNO₂-

SMILES:

Clc1cc(ccc1)C(CC(=O)[O-])c1c2c([nH]c1)c(ccc2)CC

InChI:

InChI=1/C19H18ClNO2/c1-2-12-5-4-8-15-17(11-21-19(12)15)16(10-18(22)23)13-6-3-7-14(20)9-13/h3-9,11,16,21H,2,10H2,1H3,(H,22,23)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2621 kcal/mol

Physical Properties
Molecular Weight: 326.803 g/mol	logS: -4.90046	SlogP: 3.65557	Reactive groups: 0

Topological Properties
Globularity: 0.206159	Sterimol/B1: 3.3053	Sterimol/B2: 4.66734	Sterimol/B3: 5.08237
Sterimol/B4: 6.27436	Sterimol/L: 14.7359

Surface and Volume Properties
Accessible surface: 559.659	Positive charged surface: 273.473	Negative charged surface: 282.839	Volume: 314.25
Hydrophobic surface: 422.076	Hydrophilic surface: 137.583

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03196584
PUBCHEM-ZINC05066314