MMsINC Database Search


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MMsINC code: MMs00592308

Type: Neutral
Formula: C₁₇H₁₇ClFNO₂

SMILES:

Clc1c(cc(OC(C(=O)Nc2cc(F)ccc2)C)cc1C)C

InChI:

InChI=1/C17H17ClFNO2/c1-10-7-15(8-11(2)16(10)18)22-12(3)17(21)20-14-6-4-5-13(19)9-14/h4-9,12H,1-3H3,(H,20,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1163 kcal/mol

Physical Properties
Molecular Weight: 321.779 g/mol	logS: -5.10911	SlogP: 4.50194	Reactive groups: 0

Topological Properties
Globularity: 0.0479637	Sterimol/B1: 2.2877	Sterimol/B2: 2.5688	Sterimol/B3: 5.11487
Sterimol/B4: 7.10633	Sterimol/L: 17.2456

Surface and Volume Properties
Accessible surface: 565.631	Positive charged surface: 294.603	Negative charged surface: 271.029	Volume: 295.25
Hydrophobic surface: 503.166	Hydrophilic surface: 62.465

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

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Ions/Tautomers related molecules: no related molecules available.