MMsINC Database Search


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MMsINC code: MMs00622333

Type: Neutral
Formula: C₁₉H₂₂FNO₂

SMILES:

Fc1ccc(cc1)C(=O)NC(COc1ccc(cc1)C(C)C)C

InChI:

InChI=1/C19H22FNO2/c1-13(2)15-6-10-18(11-7-15)23-12-14(3)21-19(22)16-4-8-17(20)9-5-16/h4-11,13-14H,12H2,1-3H3,(H,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6117 kcal/mol

Physical Properties
Molecular Weight: 315.388 g/mol	logS: -5.50228	SlogP: 4.1464	Reactive groups: 0

Topological Properties
Globularity: 0.0497357	Sterimol/B1: 3.3485	Sterimol/B2: 3.93132	Sterimol/B3: 5.00889
Sterimol/B4: 5.33446	Sterimol/L: 18.4364

Surface and Volume Properties
Accessible surface: 603.381	Positive charged surface: 360.314	Negative charged surface: 243.066	Volume: 315.5
Hydrophobic surface: 509.867	Hydrophilic surface: 93.514

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.