MMsINC Database Search


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

MMsINC code: MMs01383697

Type: Neutral
Formula: C₁₆H₁₆ClNO₂

SMILES:

Clc1cc(OCC(=O)NCc2ccc(cc2)C)ccc1

InChI:

InChI=1/C16H16ClNO2/c1-12-5-7-13(8-6-12)10-18-16(19)11-20-15-4-2-3-14(17)9-15/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)=55.4988 kcal/mol

Physical Properties
Molecular Weight: 289.762 g/mol	logS: -4.58394	SlogP: 3.61002	Reactive groups: 0

Topological Properties
Globularity: 0.0374101	Sterimol/B1: 3.6174	Sterimol/B2: 3.61828	Sterimol/B3: 4.23438
Sterimol/B4: 5.512	Sterimol/L: 18.037

Surface and Volume Properties
Accessible surface: 567.982	Positive charged surface: 300.673	Negative charged surface: 267.309	Volume: 278.5
Hydrophobic surface: 501.437	Hydrophilic surface: 66.545

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.