MMsINC Database Search


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

MMsINC code: MMs03439249

Type: Neutral
Formula: C₁₄H₁₇ClFNO

SMILES:

Clc1cccc(F)c1\C=C\C(=O)NCCC(C)C

InChI:

InChI=1/C14H17ClFNO/c1-10(2)8-9-17-14(18)7-6-11-12(15)4-3-5-13(11)16/h3-7,10H,8-9H2,1-2H3,(H,17,18)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.577 kcal/mol

Physical Properties
Molecular Weight: 269.747 g/mol	logS: -4.62552	SlogP: 3.6546	Reactive groups: 0

Topological Properties
Globularity: 0.0267894	Sterimol/B1: 2.57041	Sterimol/B2: 2.74785	Sterimol/B3: 3.51354
Sterimol/B4: 5.46625	Sterimol/L: 17.1824

Surface and Volume Properties
Accessible surface: 519.321	Positive charged surface: 294.158	Negative charged surface: 225.163	Volume: 257.75
Hydrophobic surface: 426.684	Hydrophilic surface: 92.637

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.