MMsINC Database Search


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

MMsINC code: MMs02697551

Type: Neutral
Formula: C₁₇H₁₇ClFNO₂

SMILES:

Clc1cc(NC(=O)COc2ccc(cc2)C(C)C)ccc1F

InChI:

InChI=1/C17H17ClFNO2/c1-11(2)12-3-6-14(7-4-12)22-10-17(21)20-13-5-8-16(19)15(18)9-13/h3-9,11H,10H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1945 kcal/mol

Physical Properties
Molecular Weight: 321.779 g/mol	logS: -5.96532	SlogP: 4.62	Reactive groups: 0

Topological Properties
Globularity: 0.0266335	Sterimol/B1: 2.49193	Sterimol/B2: 3.35189	Sterimol/B3: 4.56923
Sterimol/B4: 5.1707	Sterimol/L: 18.6289

Surface and Volume Properties
Accessible surface: 576.362	Positive charged surface: 308.608	Negative charged surface: 267.754	Volume: 296.5
Hydrophobic surface: 482.639	Hydrophilic surface: 93.723

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.