MMsINC Database Search


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MMsINC code: MMs01806178

Type: Neutral
Formula: C₂₀H₁₉NO₆

SMILES:

O(C)c1cccc(OC)c1C(Oc1cc2c([nH]c(C)c2C(OC)=O)cc1)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.397 kcal/mol

Physical Properties
Molecular Weight: 369.373 g/mol	logS: -4.58472	SlogP: 3.49932	Reactive groups: 0

Topological Properties
Globularity: 0.023209	Sterimol/B1: 2.86289	Sterimol/B2: 3.4156	Sterimol/B3: 4.6568
Sterimol/B4: 6.71271	Sterimol/L: 16.2614

Surface and Volume Properties
Accessible surface: 651.397	Positive charged surface: 444.405	Negative charged surface: 201.125	Volume: 341.875
Hydrophobic surface: 548.507	Hydrophilic surface: 102.89

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.