MMsINC Database Search


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MMsINC code: MMs02918241

Type: Neutral
Formula: C₁₇H₁₇F₂NO

SMILES:

Fc1cccc(F)c1C(=O)NC(C)c1cc(C)c(cc1)C

InChI:

InChI=1/C17H17F2NO/c1-10-7-8-13(9-11(10)2)12(3)20-17(21)16-14(18)5-4-6-15(16)19/h4-9,12H,1-3H3,(H,20,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1631 kcal/mol

Physical Properties
Molecular Weight: 289.325 g/mol	logS: -5.16392	SlogP: 4.16814	Reactive groups: 0

Topological Properties
Globularity: 0.102881	Sterimol/B1: 2.4431	Sterimol/B2: 2.85139	Sterimol/B3: 4.66191
Sterimol/B4: 6.4696	Sterimol/L: 15.041

Surface and Volume Properties
Accessible surface: 533.867	Positive charged surface: 280.56	Negative charged surface: 253.307	Volume: 277.75
Hydrophobic surface: 482.853	Hydrophilic surface: 51.014

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.