MMsINC Database Search


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MMsINC code: MMs00453402

Type: Neutral
Formula: C₁₆H₂₃FN₂O₃

SMILES:

Fc1ccccc1CCNC(=O)NC(C(CC)C)C(OC)=O

InChI:

InChI=1/C16H23FN2O3/c1-4-11(2)14(15(20)22-3)19-16(21)18-10-9-12-7-5-6-8-13(12)17/h5-8,11,14H,4,9-10H2,1-3H3,(H2,18,19,21)/t11-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6727 kcal/mol

Physical Properties
Molecular Weight: 310.369 g/mol	logS: -3.38282	SlogP: 2.25507	Reactive groups: 1

Topological Properties
Globularity: 0.0568395	Sterimol/B1: 2.51574	Sterimol/B2: 2.98231	Sterimol/B3: 3.72322
Sterimol/B4: 8.74405	Sterimol/L: 16.754

Surface and Volume Properties
Accessible surface: 596.683	Positive charged surface: 396.339	Negative charged surface: 200.344	Volume: 303.625
Hydrophobic surface: 478.969	Hydrophilic surface: 117.714

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.