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MMsINC code: MMs03175708

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O(C)c1cc2c(cc1O)cncc2C1NCc2cc(O)c(OC)cc2C1

InChI:

InChI=1/C20H20N2O4/c1-25-19-6-11-3-16(22-9-12(11)4-17(19)23)15-10-21-8-13-5-18(24)20(26-2)7-14(13)15/h4-8,10,16,22-24H,3,9H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.627 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -3.07375	SlogP: 3.41207	Reactive groups: 0

Topological Properties
Globularity: 0.134952	Sterimol/B1: 2.3284	Sterimol/B2: 2.98918	Sterimol/B3: 5.77538
Sterimol/B4: 7.3568	Sterimol/L: 15.4904

Surface and Volume Properties
Accessible surface: 592.693	Positive charged surface: 449.105	Negative charged surface: 133.794	Volume: 329.375
Hydrophobic surface: 436.15	Hydrophilic surface: 156.543

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

MMs03175709
PUBCHEM-ZINC04824286