MMsINC Database Search


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

MMsINC code: MMs01720407

Type: Neutral
Formula: C₁₇H₁₈ClNO₃

SMILES:

Clc1ccc(cc1OCC(=O)NCc1cc(OC)ccc1)C

InChI:

InChI=1/C17H18ClNO3/c1-12-6-7-15(18)16(8-12)22-11-17(20)19-10-13-4-3-5-14(9-13)21-2/h3-9H,10-11H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6144 kcal/mol

Physical Properties
Molecular Weight: 319.788 g/mol	logS: -4.63432	SlogP: 3.61862	Reactive groups: 0

Topological Properties
Globularity: 0.0463727	Sterimol/B1: 1.96959	Sterimol/B2: 3.82625	Sterimol/B3: 4.03323
Sterimol/B4: 7.89007	Sterimol/L: 17.9202

Surface and Volume Properties
Accessible surface: 601.134	Positive charged surface: 360.595	Negative charged surface: 240.539	Volume: 303.625
Hydrophobic surface: 531.495	Hydrophilic surface: 69.639

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.