MMsINC Database Search


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MMsINC code: MMs01245933

Type: Neutral
Formula: C₁₉H₁₉NO₆

SMILES:

O1c2cc(NC(=O)\C=C\c3cc(OC)c(OC)c(OC)c3)ccc2OC1

InChI:

InChI=1/C19H19NO6/c1-22-16-8-12(9-17(23-2)19(16)24-3)4-7-18(21)20-13-5-6-14-15(10-13)26-11-25-14/h4-10H,11H2,1-3H3,(H,20,21)/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.262 kcal/mol

Physical Properties
Molecular Weight: 357.362 g/mol	logS: -3.96693	SlogP: 3.093	Reactive groups: 0

Topological Properties
Globularity: 0.0260904	Sterimol/B1: 2.18549	Sterimol/B2: 2.4017	Sterimol/B3: 4.11122
Sterimol/B4: 9.4325	Sterimol/L: 19.2328

Surface and Volume Properties
Accessible surface: 633.677	Positive charged surface: 468.07	Negative charged surface: 165.608	Volume: 329.875
Hydrophobic surface: 511.627	Hydrophilic surface: 122.05

Pharmacophoric Properties
Hydrogen bond donors: 1	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.