MMsINC Database Search


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MMsINC code: MMs00616087

Type: Neutral
Formula: C₂₀H₁₉NO₄

SMILES:

O(C)c1cc(OC)ccc1NC(=O)COc1c2c(ccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.625 kcal/mol

Physical Properties
Molecular Weight: 337.375 g/mol	logS: -5.41033	SlogP: 3.8745	Reactive groups: 0

Topological Properties
Globularity: 0.01487	Sterimol/B1: 2.2006	Sterimol/B2: 2.49721	Sterimol/B3: 3.45057
Sterimol/B4: 8.55851	Sterimol/L: 18.214

Surface and Volume Properties
Accessible surface: 612.351	Positive charged surface: 411.22	Negative charged surface: 189.517	Volume: 324.375
Hydrophobic surface: 552.604	Hydrophilic surface: 59.747

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.