MMsINC Database Search


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

MMsINC code: MMs00993238

Type: Ionized
Formula: C₁₄H₁₄ClN₂O₃-

SMILES:

Clc1ccc(cc1)-c1nc(on1)CC(CC(=O)[O-])(C)C

InChI:

InChI=1/C14H15ClN2O3/c1-14(2,8-12(18)19)7-11-16-13(17-20-11)9-3-5-10(15)6-4-9/h3-6H,7-8H2,1-2H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1056 kcal/mol

Physical Properties
Molecular Weight: 293.73 g/mol	logS: -5.32347	SlogP: 2.09867	Reactive groups: 0

Topological Properties
Globularity: 0.0594021	Sterimol/B1: 2.72607	Sterimol/B2: 2.88189	Sterimol/B3: 4.09968
Sterimol/B4: 5.27086	Sterimol/L: 17.3304

Surface and Volume Properties
Accessible surface: 511.401	Positive charged surface: 245.071	Negative charged surface: 266.331	Volume: 264.875
Hydrophobic surface: 356.544	Hydrophilic surface: 154.857

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00993237
CHEMDIV-ZINC05152197