MMsINC Database Search


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

MMsINC code: MMs01215348

Type: Ionized
Formula: C₁₉H₁₆Cl₂NO₂-

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)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0506 kcal/mol

Physical Properties
Molecular Weight: 361.248 g/mol	logS: -5.63475	SlogP: 4.30897	Reactive groups: 0

Topological Properties
Globularity: 0.18593	Sterimol/B1: 3.46451	Sterimol/B2: 3.61365	Sterimol/B3: 4.46367
Sterimol/B4: 8.05911	Sterimol/L: 14.2309

Surface and Volume Properties
Accessible surface: 579.625	Positive charged surface: 259.513	Negative charged surface: 318.605	Volume: 326.875
Hydrophobic surface: 445.824	Hydrophilic surface: 133.801

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:

MMs01215347
COMGENEX-ZINC06836860