MMsINC Database Search


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MMsINC code: MMs03648492

Type: Neutral
Formula: C₁₆H₁₇FN₂O₂

SMILES:

Fc1ccccc1NC(=O)NC(C(O)c1ccccc1)C

InChI:

InChI=1/C16H17FN2O2/c1-11(15(20)12-7-3-2-4-8-12)18-16(21)19-14-10-6-5-9-13(14)17/h2-11,15,20H,1H3,(H2,18,19,21)/t11-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4027 kcal/mol

Physical Properties
Molecular Weight: 288.322 g/mol	logS: -3.61574	SlogP: 3.1648	Reactive groups: 0

Topological Properties
Globularity: 0.15819	Sterimol/B1: 1.969	Sterimol/B2: 3.70453	Sterimol/B3: 4.36598
Sterimol/B4: 8.77744	Sterimol/L: 13.5581

Surface and Volume Properties
Accessible surface: 521.886	Positive charged surface: 291.938	Negative charged surface: 229.947	Volume: 273.375
Hydrophobic surface: 431.84	Hydrophilic surface: 90.046

Pharmacophoric Properties
Hydrogen bond donors: 3	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.