MMsINC Database Search


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MMsINC code: MMs01505108

Type: Neutral
Formula: C₂₀H₁₉NO₄

SMILES:

o1c(nc(C(OCCc2ccc(OC)cc2)=O)c1C)-c1ccccc1

InChI:

InChI=1/C20H19NO4/c1-14-18(21-19(25-14)16-6-4-3-5-7-16)20(22)24-13-12-15-8-10-17(23-2)11-9-15/h3-11H,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8517 kcal/mol

Physical Properties
Molecular Weight: 337.375 g/mol	logS: -5.61286	SlogP: 4.05809	Reactive groups: 0

Topological Properties
Globularity: 0.0290157	Sterimol/B1: 2.05247	Sterimol/B2: 3.27405	Sterimol/B3: 4.06148
Sterimol/B4: 9.0926	Sterimol/L: 21.1596

Surface and Volume Properties
Accessible surface: 641.925	Positive charged surface: 408.199	Negative charged surface: 233.726	Volume: 330.25
Hydrophobic surface: 571.51	Hydrophilic surface: 70.415

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.