MMsINC Database Search


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MMsINC code: MMs02758067

Type: Neutral
Formula: C₁₆H₂₀N₂O₄

SMILES:

O=C1N(Cc2ccccc2)C(=O)CC1NC(OC(C)(C)C)=O

InChI:

InChI=1/C16H20N2O4/c1-16(2,3)22-15(21)17-12-9-13(19)18(14(12)20)10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1228 kcal/mol

Physical Properties
Molecular Weight: 304.346 g/mol	logS: -3.07411	SlogP: 2.1052	Reactive groups: 0

Topological Properties
Globularity: 0.097308	Sterimol/B1: 2.69567	Sterimol/B2: 3.80722	Sterimol/B3: 4.6669
Sterimol/B4: 6.69195	Sterimol/L: 14.5113

Surface and Volume Properties
Accessible surface: 558.269	Positive charged surface: 350.663	Negative charged surface: 207.606	Volume: 293.25
Hydrophobic surface: 392.274	Hydrophilic surface: 165.995

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.