MMsINC Database Search


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MMsINC code: MMs00381903

Type: Neutral
Formula: C₁₉H₁₉NO₆

SMILES:

O1CC\C(=N/OC(=O)c2cc(OC)cc(OC)c2)\c2c1cc(OC)cc2

InChI:

InChI=1/C19H19NO6/c1-22-13-4-5-16-17(6-7-25-18(16)11-13)20-26-19(21)12-8-14(23-2)10-15(9-12)24-3/h4-5,8-11H,6-7H2,1-3H3/b20-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.032 kcal/mol

Physical Properties
Molecular Weight: 357.362 g/mol	logS: -4.2133	SlogP: 3.056	Reactive groups: 0

Topological Properties
Globularity: 0.00953028	Sterimol/B1: 2.71599	Sterimol/B2: 2.8204	Sterimol/B3: 3.2046
Sterimol/B4: 7.28258	Sterimol/L: 19.489

Surface and Volume Properties
Accessible surface: 626.86	Positive charged surface: 460.854	Negative charged surface: 166.006	Volume: 328.5
Hydrophobic surface: 532.989	Hydrophilic surface: 93.871

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.