MMsINC Database Search


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

MMsINC code: MMs00729189

Type: Neutral
Formula: C₁₈H₁₉ClFNO

SMILES:

Clc1cccc(F)c1CC(=O)Nc1ccc(cc1)CCCC

InChI:

InChI=1/C18H19ClFNO/c1-2-3-5-13-8-10-14(11-9-13)21-18(22)12-15-16(19)6-4-7-17(15)20/h4,6-11H,2-3,5,12H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.394 kcal/mol

Physical Properties
Molecular Weight: 319.807 g/mol	logS: -6.46519	SlogP: 5.00284	Reactive groups: 0

Topological Properties
Globularity: 0.04823	Sterimol/B1: 3.3421	Sterimol/B2: 3.72724	Sterimol/B3: 4.4558
Sterimol/B4: 5.5648	Sterimol/L: 18.4499

Surface and Volume Properties
Accessible surface: 586.85	Positive charged surface: 335.329	Negative charged surface: 251.522	Volume: 305.625
Hydrophobic surface: 526.911	Hydrophilic surface: 59.939

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.