MMsINC Database Search


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

MMsINC code: MMs01393299

Type: Ionized
Formula: C₁₇H₁₂ClN₂O₂-

SMILES:

Clc1ccc(cc1)-c1nn(cc1C(=O)[O-])Cc1ccccc1

InChI:

InChI=1/C17H13ClN2O2/c18-14-8-6-13(7-9-14)16-15(17(21)22)11-20(19-16)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4961 kcal/mol

Physical Properties
Molecular Weight: 311.748 g/mol	logS: -4.84215	SlogP: 2.8817	Reactive groups: 0

Topological Properties
Globularity: 0.130942	Sterimol/B1: 2.65717	Sterimol/B2: 3.23371	Sterimol/B3: 5.15377
Sterimol/B4: 7.0817	Sterimol/L: 15.7797

Surface and Volume Properties
Accessible surface: 540.608	Positive charged surface: 249.905	Negative charged surface: 290.703	Volume: 284.75
Hydrophobic surface: 425.026	Hydrophilic surface: 115.582

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01393298
ENAMINE-ZINC03356927