MMsINC Database Search


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MMsINC code: MMs00575172

Type: Neutral
Formula: C₁₆H₂₁NO₄

SMILES:

O1CCOc2cc(NC(=O)C(C)C)c(cc12)C(=O)C(C)C

InChI:

InChI=1/C16H21NO4/c1-9(2)15(18)11-7-13-14(21-6-5-20-13)8-12(11)17-16(19)10(3)4/h7-10H,5-6H2,1-4H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0356 kcal/mol

Physical Properties
Molecular Weight: 291.347 g/mol	logS: -2.96328	SlogP: 2.891	Reactive groups: 0

Topological Properties
Globularity: 0.102051	Sterimol/B1: 2.20426	Sterimol/B2: 2.53806	Sterimol/B3: 4.43352
Sterimol/B4: 10.7547	Sterimol/L: 13.7942

Surface and Volume Properties
Accessible surface: 543.835	Positive charged surface: 391.224	Negative charged surface: 152.611	Volume: 286.125
Hydrophobic surface: 402.444	Hydrophilic surface: 141.391

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.