MMsINC Database Search


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MMsINC code: MMs00401838

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(CC(O)Cn1c2c(nc1CO)cccc2)c1ccc(OC)cc1

InChI:

InChI=1/C18H20N2O4/c1-23-14-6-8-15(9-7-14)24-12-13(22)10-20-17-5-3-2-4-16(17)19-18(20)11-21/h2-9,13,21-22H,10-12H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6036 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -2.99399	SlogP: 2.5099	Reactive groups: 0

Topological Properties
Globularity: 0.0587928	Sterimol/B1: 2.03782	Sterimol/B2: 4.76228	Sterimol/B3: 5.50658
Sterimol/B4: 5.91485	Sterimol/L: 18.6945

Surface and Volume Properties
Accessible surface: 595.875	Positive charged surface: 400.973	Negative charged surface: 194.902	Volume: 314.875
Hydrophobic surface: 467.452	Hydrophilic surface: 128.423

Pharmacophoric Properties
Hydrogen bond donors: 2	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.