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MMsINC code: MMs00453236

Type: Neutral
Formula: C₁₅H₂₁FN₂O₃

SMILES:

Fc1ccc(cc1)CCNC(=O)NC(CC(C)C)C(O)=O

InChI:

InChI=1/C15H21FN2O3/c1-10(2)9-13(14(19)20)18-15(21)17-8-7-11-3-5-12(16)6-4-11/h3-6,10,13H,7-9H2,1-2H3,(H,19,20)(H2,17,18,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.9601 kcal/mol

Physical Properties
Molecular Weight: 296.342 g/mol	logS: -3.28394	SlogP: 2.16667	Reactive groups: 1

Topological Properties
Globularity: 0.0542048	Sterimol/B1: 2.5666	Sterimol/B2: 2.57044	Sterimol/B3: 4.16904
Sterimol/B4: 7.14018	Sterimol/L: 17.2326

Surface and Volume Properties
Accessible surface: 568.417	Positive charged surface: 348.558	Negative charged surface: 219.859	Volume: 285.125
Hydrophobic surface: 385.667	Hydrophilic surface: 182.75

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

MMs00453237
AURORAFEINCHEMIE-ZINC02414060