MMsINC Database Search


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MMsINC code: MMs01474469

Type: Neutral
Formula: C₁₇H₂₀N₂O₄

SMILES:

o1nc(-c2ccccc2)c(C(OCC(=O)NC(C)(C)C)=O)c1C

InChI:

InChI=1/C17H20N2O4/c1-11-14(15(19-23-11)12-8-6-5-7-9-12)16(21)22-10-13(20)18-17(2,3)4/h5-9H,10H2,1-4H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3967 kcal/mol

Physical Properties
Molecular Weight: 316.357 g/mol	logS: -4.27573	SlogP: 2.72152	Reactive groups: 0

Topological Properties
Globularity: 0.0609515	Sterimol/B1: 2.28912	Sterimol/B2: 3.00347	Sterimol/B3: 3.94961
Sterimol/B4: 10.2165	Sterimol/L: 15.4863

Surface and Volume Properties
Accessible surface: 588.329	Positive charged surface: 336.445	Negative charged surface: 251.884	Volume: 307.125
Hydrophobic surface: 442.986	Hydrophilic surface: 145.343

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.