MMsINC Database Search


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

MMsINC code: MMs02989083

Type: Neutral
Formula: C₁₇H₂₄ClNO

SMILES:

Clc1ccccc1\C=C\C(=O)NCC(CCCC)CC

InChI:

InChI=1/C17H24ClNO/c1-3-5-8-14(4-2)13-19-17(20)12-11-15-9-6-7-10-16(15)18/h6-7,9-12,14H,3-5,8,13H2,1-2H3,(H,19,20)/b12-11+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9186 kcal/mol

Physical Properties
Molecular Weight: 293.838 g/mol	logS: -5.56275	SlogP: 4.6858	Reactive groups: 0

Topological Properties
Globularity: 0.0417256	Sterimol/B1: 2.3492	Sterimol/B2: 3.61394	Sterimol/B3: 5.30237
Sterimol/B4: 5.50207	Sterimol/L: 19.5601

Surface and Volume Properties
Accessible surface: 591.941	Positive charged surface: 342.56	Negative charged surface: 249.382	Volume: 306.75
Hydrophobic surface: 502.88	Hydrophilic surface: 89.061

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