MMsINC Database Search


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

MMsINC code: MMs01699949

Type: Neutral
Formula: C₁₆H₁₆ClNO₃

SMILES:

Clc1ccccc1OCC(=O)NCc1cc(OC)ccc1

InChI:

InChI=1/C16H16ClNO3/c1-20-13-6-4-5-12(9-13)10-18-16(19)11-21-15-8-3-2-7-14(15)17/h2-9H,10-11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1264 kcal/mol

Physical Properties
Molecular Weight: 305.761 g/mol	logS: -4.1604	SlogP: 3.3102	Reactive groups: 0

Topological Properties
Globularity: 0.0466773	Sterimol/B1: 2.4287	Sterimol/B2: 2.57876	Sterimol/B3: 5.08245
Sterimol/B4: 6.01588	Sterimol/L: 17.988

Surface and Volume Properties
Accessible surface: 568.688	Positive charged surface: 334.678	Negative charged surface: 234.01	Volume: 285.125
Hydrophobic surface: 499.955	Hydrophilic surface: 68.733

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.