MMsINC Database Search


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MMsINC code: MMs00454286

Type: Neutral
Formula: C₂₀H₁₉NO₅

SMILES:

O(C(=O)C)C=1c2c(N(C)C(=O)C=1c1ccc(OC)cc1)cc(OC)cc2

InChI:

InChI=1/C20H19NO5/c1-12(22)26-19-16-10-9-15(25-4)11-17(16)21(2)20(23)18(19)13-5-7-14(24-3)8-6-13/h5-11H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.517 kcal/mol

Physical Properties
Molecular Weight: 353.374 g/mol	logS: -4.377	SlogP: 3.1116	Reactive groups: 0

Topological Properties
Globularity: 0.0582377	Sterimol/B1: 2.01897	Sterimol/B2: 3.00304	Sterimol/B3: 4.14777
Sterimol/B4: 9.5163	Sterimol/L: 18.4725

Surface and Volume Properties
Accessible surface: 602.388	Positive charged surface: 424.173	Negative charged surface: 178.215	Volume: 329.75
Hydrophobic surface: 523.793	Hydrophilic surface: 78.595

Pharmacophoric Properties
Hydrogen bond donors: 0	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.