MMsINC Database Search


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MMsINC code: MMs00787136

Type: Neutral
Formula: C₁₈H₂₀N₂O₆

SMILES:

O(C)c1cc(ccc1OC)/C(=N\OC(=O)c1cc(OC)cc(OC)c1)/N

InChI:

InChI=1/C18H20N2O6/c1-22-13-7-12(8-14(10-13)23-2)18(21)26-20-17(19)11-5-6-15(24-3)16(9-11)25-4/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)=144.09 kcal/mol

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

Topological Properties
Globularity: 0.00496323	Sterimol/B1: 1.969	Sterimol/B2: 2.37642	Sterimol/B3: 2.38526
Sterimol/B4: 7.57601	Sterimol/L: 19.4142

Surface and Volume Properties
Accessible surface: 649.35	Positive charged surface: 487.781	Negative charged surface: 161.57	Volume: 331.75
Hydrophobic surface: 508.225	Hydrophilic surface: 141.125

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.