MMsINC Database Search


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MMsINC code: MMs02662770

Type: Neutral
Formula: C₁₄H₂₀FNO

SMILES:

Fc1ccccc1CC(=O)NC(CC(C)C)C

InChI:

InChI=1/C14H20FNO/c1-10(2)8-11(3)16-14(17)9-12-6-4-5-7-13(12)15/h4-7,10-11H,8-9H2,1-3H3,(H,16,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1096 kcal/mol

Physical Properties
Molecular Weight: 237.318 g/mol	logS: -3.77409	SlogP: 2.91897	Reactive groups: 0

Topological Properties
Globularity: 0.0895877	Sterimol/B1: 2.52981	Sterimol/B2: 3.00236	Sterimol/B3: 4.1219
Sterimol/B4: 5.70641	Sterimol/L: 14.6613

Surface and Volume Properties
Accessible surface: 489.848	Positive charged surface: 313.428	Negative charged surface: 176.42	Volume: 246.5
Hydrophobic surface: 402.992	Hydrophilic surface: 86.856

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.