MMsINC Database Search


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

MMsINC code: MMs01215197

Type: Ionized
Formula: C₁₉H₁₇ClNO₂-

SMILES:

Clc1ccccc1C(CC(=O)[O-])c1c2c([nH]c1)c(ccc2)CC

InChI:

InChI=1/C19H18ClNO2/c1-2-12-6-5-8-14-16(11-21-19(12)14)15(10-18(22)23)13-7-3-4-9-17(13)20/h3-9,11,15,21H,2,10H2,1H3,(H,22,23)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6628 kcal/mol

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

Topological Properties
Globularity: 0.194504	Sterimol/B1: 2.75719	Sterimol/B2: 3.73173	Sterimol/B3: 5.84987
Sterimol/B4: 6.13654	Sterimol/L: 13.9198

Surface and Volume Properties
Accessible surface: 547.558	Positive charged surface: 282.148	Negative charged surface: 263.503	Volume: 312.625
Hydrophobic surface: 410.542	Hydrophilic surface: 137.016

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:

MMs01215196
COMGENEX-ZINC06836633