MMsINC Database Search


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MMsINC code: MMs01794063

Type: Neutral
Formula: C₁₉H₁₉NO₆

SMILES:

O1c2cc(ccc2OC1)\C=C\C(=O)Nc1cc(OC)c(OC)c(OC)c1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.908 kcal/mol

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

Topological Properties
Globularity: 0.0167269	Sterimol/B1: 2.17409	Sterimol/B2: 2.29733	Sterimol/B3: 3.56568
Sterimol/B4: 9.43543	Sterimol/L: 20.3932

Surface and Volume Properties
Accessible surface: 631.43	Positive charged surface: 466.594	Negative charged surface: 164.835	Volume: 328.625
Hydrophobic surface: 513.843	Hydrophilic surface: 117.587

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.