MMsINC Database Search


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MMsINC code: MMs00419177

Type: Neutral
Formula: C₁₉H₂₀N₂O₅

SMILES:

O1CCN(CC1)c1ccc(OC)cc1NC(=O)c1cc2OCOc2cc1

InChI:

InChI=1/C19H20N2O5/c1-23-14-3-4-16(21-6-8-24-9-7-21)15(11-14)20-19(22)13-2-5-17-18(10-13)26-12-25-17/h2-5,10-11H,6-9,12H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.981 kcal/mol

Physical Properties
Molecular Weight: 356.378 g/mol	logS: -3.57924	SlogP: 2.5128	Reactive groups: 0

Topological Properties
Globularity: 0.0636991	Sterimol/B1: 2.56113	Sterimol/B2: 3.4476	Sterimol/B3: 3.88992
Sterimol/B4: 10.1476	Sterimol/L: 16.2275

Surface and Volume Properties
Accessible surface: 599.672	Positive charged surface: 442.967	Negative charged surface: 156.706	Volume: 327.25
Hydrophobic surface: 479.186	Hydrophilic surface: 120.486

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.