MMsINC Database Search


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

MMsINC code: MMs00078570

Type: Neutral
Formula: C₁₄H₁₄ClNO₃

SMILES:

Clc1cc(C)c(OCC(=O)NCc2occc2)cc1

InChI:

InChI=1/C14H14ClNO3/c1-10-7-11(15)4-5-13(10)19-9-14(17)16-8-12-3-2-6-18-12/h2-7H,8-9H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5024 kcal/mol

Physical Properties
Molecular Weight: 279.723 g/mol	logS: -4.02206	SlogP: 3.20302	Reactive groups: 0

Topological Properties
Globularity: 0.0270813	Sterimol/B1: 1.969	Sterimol/B2: 3.00872	Sterimol/B3: 3.48016
Sterimol/B4: 6.84026	Sterimol/L: 17.2076

Surface and Volume Properties
Accessible surface: 529.052	Positive charged surface: 272.542	Negative charged surface: 256.51	Volume: 258.25
Hydrophobic surface: 456.002	Hydrophilic surface: 73.05

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.