MMsINC Database Search


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MMsINC code: MMs00732768

Type: Neutral
Formula: C₁₅H₂₃NO₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)NC(CC)CC

InChI:

InChI=1/C15H23NO4/c1-6-11(7-2)16-15(17)10-8-12(18-3)14(20-5)13(9-10)19-4/h8-9,11H,6-7H2,1-5H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8333 kcal/mol

Physical Properties
Molecular Weight: 281.352 g/mol	logS: -2.74011	SlogP: 2.6308	Reactive groups: 0

Topological Properties
Globularity: 0.111107	Sterimol/B1: 2.39608	Sterimol/B2: 3.18857	Sterimol/B3: 5.53939
Sterimol/B4: 8.06626	Sterimol/L: 14.3169

Surface and Volume Properties
Accessible surface: 551.704	Positive charged surface: 449.5	Negative charged surface: 102.204	Volume: 285.5
Hydrophobic surface: 470.857	Hydrophilic surface: 80.847

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.