MMsINC Database Search


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

MMsINC code: MMs02947703

Type: Neutral
Formula: C₁₅H₂₀ClNO₂

SMILES:

Clc1cc(ccc1OCC)C(=O)NC1CCCCC1

InChI:

InChI=1/C15H20ClNO2/c1-2-19-14-9-8-11(10-13(14)16)15(18)17-12-6-4-3-5-7-12/h8-10,12H,2-7H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3169 kcal/mol

Physical Properties
Molecular Weight: 281.783 g/mol	logS: -4.11403	SlogP: 3.8012	Reactive groups: 0

Topological Properties
Globularity: 0.0334155	Sterimol/B1: 3.03179	Sterimol/B2: 3.35543	Sterimol/B3: 3.97663
Sterimol/B4: 4.71631	Sterimol/L: 17.6999

Surface and Volume Properties
Accessible surface: 532.618	Positive charged surface: 338.7	Negative charged surface: 193.917	Volume: 275.25
Hydrophobic surface: 473.225	Hydrophilic surface: 59.393

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.