MMsINC Database Search


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MMsINC code: MMs02091770

Type: Neutral
Formula: C₁₉H₂₀O₅

SMILES:

O(C)c1cc(OC)cc(OC)c1C(=O)\C=C\c1ccc(OC)cc1

InChI:

InChI=1/C19H20O5/c1-21-14-8-5-13(6-9-14)7-10-16(20)19-17(23-3)11-15(22-2)12-18(19)24-4/h5-12H,1-4H3/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.537 kcal/mol

Physical Properties
Molecular Weight: 328.364 g/mol	logS: -4.16503	SlogP: 3.6171	Reactive groups: 1

Topological Properties
Globularity: 0.120827	Sterimol/B1: 2.02631	Sterimol/B2: 4.67971	Sterimol/B3: 6.61567
Sterimol/B4: 6.99498	Sterimol/L: 17.5562

Surface and Volume Properties
Accessible surface: 624.352	Positive charged surface: 460.825	Negative charged surface: 163.527	Volume: 321.5
Hydrophobic surface: 564.491	Hydrophilic surface: 59.861

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.