MMsINC Database Search


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MMsINC code: MMs01501288

Type: Neutral
Formula: C₁₉H₁₈O₄

SMILES:

O1C\C(=C/c2cccc(OCC)c2OC)\C(=O)c2c1cccc2

InChI:

InChI=1/C19H18O4/c1-3-22-17-10-6-7-13(19(17)21-2)11-14-12-23-16-9-5-4-8-15(16)18(14)20/h4-11H,3,12H2,1-2H3/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.761 kcal/mol

Physical Properties
Molecular Weight: 310.349 g/mol	logS: -4.60029	SlogP: 3.7526	Reactive groups: 1

Topological Properties
Globularity: 0.0649179	Sterimol/B1: 2.52075	Sterimol/B2: 4.34636	Sterimol/B3: 4.87494
Sterimol/B4: 5.21342	Sterimol/L: 17.6131

Surface and Volume Properties
Accessible surface: 562.33	Positive charged surface: 367.473	Negative charged surface: 194.857	Volume: 300.75
Hydrophobic surface: 469.455	Hydrophilic surface: 92.875

Pharmacophoric Properties
Hydrogen bond donors: 0	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.