MMsINC Database Search


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MMsINC code: MMs00168926

Type: Neutral
Formula: C₂₀H₁₉NO₆

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)n1cc(c2c1cccc2)C(OC)=O

InChI:

InChI=1/C20H19NO6/c1-24-16-9-12(10-17(25-2)18(16)26-3)19(22)21-11-14(20(23)27-4)13-7-5-6-8-15(13)21/h5-11H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.835 kcal/mol

Physical Properties
Molecular Weight: 369.373 g/mol	logS: -4.25687	SlogP: 3.1422	Reactive groups: 0

Topological Properties
Globularity: 0.178045	Sterimol/B1: 2.23387	Sterimol/B2: 3.14795	Sterimol/B3: 6.96286
Sterimol/B4: 7.01173	Sterimol/L: 16.009

Surface and Volume Properties
Accessible surface: 629.905	Positive charged surface: 458.757	Negative charged surface: 168.094	Volume: 342.125
Hydrophobic surface: 524.174	Hydrophilic surface: 105.731

Pharmacophoric Properties
Hydrogen bond donors: 0	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.