MMsINC Database Search


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MMsINC code: MMs00498976

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O1C(C(C)(C)C(=O)C(C)(C)C1=O)c1c2c(n(c1)C(=O)C)cccc2

InChI:

InChI=1/C19H21NO4/c1-11(21)20-10-13(12-8-6-7-9-14(12)20)15-18(2,3)16(22)19(4,5)17(23)24-15/h6-10,15H,1-5H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.885 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -3.3963	SlogP: 3.6163	Reactive groups: 0

Topological Properties
Globularity: 0.108816	Sterimol/B1: 2.41414	Sterimol/B2: 3.54415	Sterimol/B3: 3.9168
Sterimol/B4: 8.72357	Sterimol/L: 13.3585

Surface and Volume Properties
Accessible surface: 510.033	Positive charged surface: 274.021	Negative charged surface: 233.016	Volume: 310.75
Hydrophobic surface: 347.616	Hydrophilic surface: 162.417

Pharmacophoric Properties
Hydrogen bond donors: 0	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.