MMsINC Database Search


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

MMsINC code: MMs00843029

Type: Neutral
Formula: C₁₄H₁₄ClFN₂O₂

SMILES:

Clc1cc(N2CC(CC2=O)C(=O)NC2CC2)ccc1F

InChI:

InChI=1/C14H14ClFN2O2/c15-11-6-10(3-4-12(11)16)18-7-8(5-13(18)19)14(20)17-9-1-2-9/h3-4,6,8-9H,1-2,5,7H2,(H,17,20)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9234 kcal/mol

Physical Properties
Molecular Weight: 296.729 g/mol	logS: -3.02244	SlogP: 2.1106	Reactive groups: 0

Topological Properties
Globularity: 0.118905	Sterimol/B1: 2.88496	Sterimol/B2: 3.41595	Sterimol/B3: 4.99916
Sterimol/B4: 5.66087	Sterimol/L: 14.9884

Surface and Volume Properties
Accessible surface: 507.257	Positive charged surface: 269.448	Negative charged surface: 237.809	Volume: 260.75
Hydrophobic surface: 395.998	Hydrophilic surface: 111.259

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.