MMsINC Database Search


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

MMsINC code: MMs01630021

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

Clc1cc(ccc1NC(=O)C(Oc1ccccc1)CC)C

InChI:

InChI=1/C17H18ClNO2/c1-3-16(21-13-7-5-4-6-8-13)17(20)19-15-10-9-12(2)11-14(15)18/h4-11,16H,3H2,1-2H3,(H,19,20)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.722 kcal/mol

Physical Properties
Molecular Weight: 303.789 g/mol	logS: -5.16888	SlogP: 4.44452	Reactive groups: 0

Topological Properties
Globularity: 0.0730606	Sterimol/B1: 2.33894	Sterimol/B2: 2.61144	Sterimol/B3: 5.25532
Sterimol/B4: 6.27905	Sterimol/L: 16.8704

Surface and Volume Properties
Accessible surface: 554.762	Positive charged surface: 297.589	Negative charged surface: 257.173	Volume: 290.125
Hydrophobic surface: 501.764	Hydrophilic surface: 52.998

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

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.