MMsINC Database Search


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MMsINC code: MMs02955225

Type: Neutral
Formula: C₁₆H₂₀N₂O₆

SMILES:

O(C)c1cc(cc(OC)c1O)C1NC(=O)NC(=C)C1C(OCC)=O

InChI:

InChI=1/C16H20N2O6/c1-5-24-15(20)12-8(2)17-16(21)18-13(12)9-6-10(22-3)14(19)11(7-9)23-4/h6-7,12-13,19H,2,5H2,1,3-4H3,(H2,17,18,21)/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3315 kcal/mol

Physical Properties
Molecular Weight: 336.344 g/mol	logS: -2.31352	SlogP: 1.5518	Reactive groups: 1

Topological Properties
Globularity: 0.122804	Sterimol/B1: 3.1242	Sterimol/B2: 5.2333	Sterimol/B3: 5.3775
Sterimol/B4: 6.45475	Sterimol/L: 15.506

Surface and Volume Properties
Accessible surface: 567.919	Positive charged surface: 420.859	Negative charged surface: 147.059	Volume: 306
Hydrophobic surface: 351.361	Hydrophilic surface: 216.558

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.