MMsINC Database Search


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MMsINC code: MMs03293379

Type: Neutral
Formula: C₁₈H₂₀N₂O₅

SMILES:

O(C)c1c(OC)c(OC)ccc1\C=N\NC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C18H20N2O5/c1-22-14-8-5-12(6-9-14)18(21)20-19-11-13-7-10-15(23-2)17(25-4)16(13)24-3/h5-11H,1-4H3,(H,20,21)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.192 kcal/mol

Physical Properties
Molecular Weight: 344.367 g/mol	logS: -3.73967	SlogP: 2.4849	Reactive groups: 0

Topological Properties
Globularity: 0.0192246	Sterimol/B1: 2.99885	Sterimol/B2: 3.28207	Sterimol/B3: 3.58368
Sterimol/B4: 6.11885	Sterimol/L: 20.5111

Surface and Volume Properties
Accessible surface: 623.852	Positive charged surface: 481.671	Negative charged surface: 142.181	Volume: 330.25
Hydrophobic surface: 538.109	Hydrophilic surface: 85.743

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.