MMsINC Database Search


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MMsINC code: MMs00767044

Type: Neutral
Formula: C₁₉H₂₂N₂O₇

SMILES:

O(C)c1cc(OC)c(OC)cc1C(O\N=C(\N)/c1cc(OC)c(OC)cc1)=O

InChI:

InChI=1/C19H22N2O7/c1-23-13-7-6-11(8-15(13)25-3)18(20)21-28-19(22)12-9-16(26-4)17(27-5)10-14(12)24-2/h6-10H,1-5H3,(H2,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.537 kcal/mol

Physical Properties
Molecular Weight: 390.392 g/mol	logS: -4.18013	SlogP: 2.2069	Reactive groups: 0

Topological Properties
Globularity: 0.00627236	Sterimol/B1: 2.38128	Sterimol/B2: 2.38155	Sterimol/B3: 3.25779
Sterimol/B4: 8.95403	Sterimol/L: 19.9488

Surface and Volume Properties
Accessible surface: 683.366	Positive charged surface: 550.16	Negative charged surface: 133.207	Volume: 357.25
Hydrophobic surface: 550.874	Hydrophilic surface: 132.492

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	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.