MMsINC Database Search


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MMsINC code: MMs01524894

Type: Neutral
Formula: C₁₇H₁₈FNO

SMILES:

Fc1ccc(cc1)C(NC(=O)c1cc(cc(c1)C)C)C

InChI:

InChI=1/C17H18FNO/c1-11-8-12(2)10-15(9-11)17(20)19-13(3)14-4-6-16(18)7-5-14/h4-10,13H,1-3H3,(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3735 kcal/mol

Physical Properties
Molecular Weight: 271.335 g/mol	logS: -4.86894	SlogP: 4.02904	Reactive groups: 0

Topological Properties
Globularity: 0.0618442	Sterimol/B1: 1.99505	Sterimol/B2: 3.5362	Sterimol/B3: 3.64708
Sterimol/B4: 7.20094	Sterimol/L: 15.2323

Surface and Volume Properties
Accessible surface: 534.251	Positive charged surface: 293.558	Negative charged surface: 240.693	Volume: 273.625
Hydrophobic surface: 481.332	Hydrophilic surface: 52.919

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.