MMsINC Database Search


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

MMsINC code: MMs01215347

Type: Neutral
Formula: C₁₉H₁₇Cl₂NO₂

SMILES:

Clc1cc(ccc1Cl)C(CC(O)=O)c1c2c([nH]c1)c(ccc2)CC

InChI:

InChI=1/C19H17Cl2NO2/c1-2-11-4-3-5-13-15(10-22-19(11)13)14(9-18(23)24)12-6-7-16(20)17(21)8-12/h3-8,10,14,22H,2,9H2,1H3,(H,23,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7768 kcal/mol

Physical Properties
Molecular Weight: 362.256 g/mol	logS: -5.3743	SlogP: 5.64367	Reactive groups: 0

Topological Properties
Globularity: 0.212727	Sterimol/B1: 3.56262	Sterimol/B2: 3.71769	Sterimol/B3: 4.93631
Sterimol/B4: 8.41585	Sterimol/L: 14.2576

Surface and Volume Properties
Accessible surface: 578.055	Positive charged surface: 282.434	Negative charged surface: 293.057	Volume: 325.875
Hydrophobic surface: 443.784	Hydrophilic surface: 134.271

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs01215348
COMGENEX-ZINC06836860