MMsINC Database Search


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MMsINC code: MMs02902721

Type: Neutral
Formula: C₂₁H₂₄FNO₃

SMILES:

Fc1ccc(cc1)CNC(CC(=O)c1ccc(cc1)C(C)(C)C)C(O)=O

InChI:

InChI=1/C21H24FNO3/c1-21(2,3)16-8-6-15(7-9-16)19(24)12-18(20(25)26)23-13-14-4-10-17(22)11-5-14/h4-11,18,23H,12-13H2,1-3H3,(H,25,26)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7223 kcal/mol

Physical Properties
Molecular Weight: 357.425 g/mol	logS: -5.41695	SlogP: 4.2054	Reactive groups: 0

Topological Properties
Globularity: 0.0535583	Sterimol/B1: 2.19877	Sterimol/B2: 4.70786	Sterimol/B3: 4.9464
Sterimol/B4: 7.07072	Sterimol/L: 17.4898

Surface and Volume Properties
Accessible surface: 636.223	Positive charged surface: 373.361	Negative charged surface: 262.862	Volume: 349.125
Hydrophobic surface: 468.831	Hydrophilic surface: 167.392

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.