MMsINC Database Search


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MMsINC code: MMs00174941

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(CC(O)Cn1c2c(nc1)cccc2)c1cc(OC)cc(OC)c1

InChI:

InChI=1/C18H20N2O4/c1-22-14-7-15(23-2)9-16(8-14)24-11-13(21)10-20-12-19-17-5-3-4-6-18(17)20/h3-9,12-13,21H,10-11H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2252 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -3.44153	SlogP: 2.7598	Reactive groups: 0

Topological Properties
Globularity: 0.0689076	Sterimol/B1: 2.38769	Sterimol/B2: 2.69308	Sterimol/B3: 5.48978
Sterimol/B4: 6.30025	Sterimol/L: 18.0073

Surface and Volume Properties
Accessible surface: 605.755	Positive charged surface: 430.477	Negative charged surface: 175.278	Volume: 317
Hydrophobic surface: 511.921	Hydrophilic surface: 93.834

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: no related molecules available.