MMsINC Database Search


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MMsINC code: MMs01905023

Type: Neutral
Formula: C₁₈H₂₀N₂O₆

SMILES:

O(C)c1c(OC)cc(cc1OC)C(O\N=C(\N)/c1ccc(OC)cc1)=O

InChI:

InChI=1/C18H20N2O6/c1-22-13-7-5-11(6-8-13)17(19)20-26-18(21)12-9-14(23-2)16(25-4)15(10-12)24-3/h5-10H,1-4H3,(H2,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.752 kcal/mol

Physical Properties
Molecular Weight: 360.366 g/mol	logS: -4.12975	SlogP: 2.1983	Reactive groups: 0

Topological Properties
Globularity: 0.0107361	Sterimol/B1: 2.747	Sterimol/B2: 2.83812	Sterimol/B3: 4.28516
Sterimol/B4: 7.4502	Sterimol/L: 20.0764

Surface and Volume Properties
Accessible surface: 644.841	Positive charged surface: 486.504	Negative charged surface: 158.337	Volume: 332.875
Hydrophobic surface: 515.023	Hydrophilic surface: 129.818

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.