MMsINC Database Search


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MMsINC code: MMs01994913

Type: Neutral
Formula: C₁₇H₁₈FNO₂

SMILES:

Fc1ccc(OC(C(=O)Nc2cc(C)c(cc2)C)C)cc1

InChI:

InChI=1/C17H18FNO2/c1-11-4-7-15(10-12(11)2)19-17(20)13(3)21-16-8-5-14(18)6-9-16/h4-10,13H,1-3H3,(H,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8282 kcal/mol

Physical Properties
Molecular Weight: 287.334 g/mol	logS: -5.00172	SlogP: 3.84854	Reactive groups: 0

Topological Properties
Globularity: 0.0496641	Sterimol/B1: 2.92836	Sterimol/B2: 2.93641	Sterimol/B3: 4.23988
Sterimol/B4: 4.92343	Sterimol/L: 17.3596

Surface and Volume Properties
Accessible surface: 542.521	Positive charged surface: 304.058	Negative charged surface: 238.463	Volume: 281.375
Hydrophobic surface: 480.064	Hydrophilic surface: 62.457

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.