MMsINC Database Search


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MMsINC code: MMs02665441

Type: Neutral
Formula: C₁₇H₁₈FNO

SMILES:

Fc1cc(ccc1)C(=O)NC(C)c1cc(ccc1C)C

InChI:

InChI=1/C17H18FNO/c1-11-7-8-12(2)16(9-11)13(3)19-17(20)14-5-4-6-15(18)10-14/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)=60.779 kcal/mol

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

Topological Properties
Globularity: 0.0644532	Sterimol/B1: 1.969	Sterimol/B2: 3.22024	Sterimol/B3: 3.71575
Sterimol/B4: 7.64961	Sterimol/L: 14.2783

Surface and Volume Properties
Accessible surface: 522.841	Positive charged surface: 276.29	Negative charged surface: 246.551	Volume: 275.125
Hydrophobic surface: 470.564	Hydrophilic surface: 52.277

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.