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MMsINC code: MMs00460527

Type: Neutral
Formula: C₁₆H₂₀N₂O₆

SMILES:

O(C)c1c(OC)c2n(C)c(cc2cc1OC)C(=O)NC(C(O)=O)C

InChI:

InChI=1/C16H20N2O6/c1-8(16(20)21)17-15(19)10-6-9-7-11(22-3)13(23-4)14(24-5)12(9)18(10)2/h6-8H,1-5H3,(H,17,19)(H,20,21)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3593 kcal/mol

Physical Properties
Molecular Weight: 336.344 g/mol	logS: -2.34203	SlogP: 1.7662	Reactive groups: 0

Topological Properties
Globularity: 0.0542073	Sterimol/B1: 2.04692	Sterimol/B2: 4.74961	Sterimol/B3: 5.1713
Sterimol/B4: 6.08139	Sterimol/L: 16.7044

Surface and Volume Properties
Accessible surface: 580.05	Positive charged surface: 442.479	Negative charged surface: 132.297	Volume: 310.5
Hydrophobic surface: 420.384	Hydrophilic surface: 159.666

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs00460528
AURORAFEINCHEMIE-ZINC04000262