MMsINC Database Search


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MMsINC code: MMs02655642

Type: Neutral
Formula: C₁₆H₁₇FN₂O₃

SMILES:

Fc1ccccc1NC(=O)CCNC(=O)c1cc(oc1C)C

InChI:

InChI=1/C16H17FN2O3/c1-10-9-12(11(2)22-10)16(21)18-8-7-15(20)19-14-6-4-3-5-13(14)17/h3-6,9H,7-8H2,1-2H3,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1429 kcal/mol

Physical Properties
Molecular Weight: 304.321 g/mol	logS: -3.92977	SlogP: 2.79414	Reactive groups: 0

Topological Properties
Globularity: 0.0134768	Sterimol/B1: 2.35843	Sterimol/B2: 2.53484	Sterimol/B3: 3.06703
Sterimol/B4: 6.77225	Sterimol/L: 18.7029

Surface and Volume Properties
Accessible surface: 574.451	Positive charged surface: 335.834	Negative charged surface: 238.617	Volume: 283.125
Hydrophobic surface: 485.878	Hydrophilic surface: 88.573

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

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.