MMsINC Database Search


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MMsINC code: MMs00058413

Type: Neutral
Formula: C₁₅H₁₉NO₄

SMILES:

O(C(C)(C)C)C(=O)N1c2c(CC1C(OC)=O)cccc2

InChI:

InChI=1/C15H19NO4/c1-15(2,3)20-14(18)16-11-8-6-5-7-10(11)9-12(16)13(17)19-4/h5-8,12H,9H2,1-4H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5747 kcal/mol

Physical Properties
Molecular Weight: 277.32 g/mol	logS: -3.13147	SlogP: 2.52577	Reactive groups: 0

Topological Properties
Globularity: 0.117971	Sterimol/B1: 2.17969	Sterimol/B2: 4.86143	Sterimol/B3: 5.29485
Sterimol/B4: 7.20925	Sterimol/L: 11.8427

Surface and Volume Properties
Accessible surface: 512.831	Positive charged surface: 345.693	Negative charged surface: 167.138	Volume: 269.875
Hydrophobic surface: 421.047	Hydrophilic surface: 91.784

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.