MMsINC Database Search


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MMsINC code: MMs01730389

Type: Neutral
Formula: C₂₀H₁₈O₄

SMILES:

O1c2c(C(=O)C=C1c1ccccc1)c(O)cc(OCC=C(C)C)c2

InChI:

InChI=1/C20H18O4/c1-13(2)8-9-23-15-10-16(21)20-17(22)12-18(24-19(20)11-15)14-6-4-3-5-7-14/h3-8,10-12,21H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4115 kcal/mol

Physical Properties
Molecular Weight: 322.36 g/mol	logS: -5.39395	SlogP: 4.3534	Reactive groups: 1

Topological Properties
Globularity: 0.0145431	Sterimol/B1: 2.43941	Sterimol/B2: 3.81756	Sterimol/B3: 4.96714
Sterimol/B4: 5.44507	Sterimol/L: 18.7104

Surface and Volume Properties
Accessible surface: 594.837	Positive charged surface: 351.424	Negative charged surface: 243.414	Volume: 311
Hydrophobic surface: 486.515	Hydrophilic surface: 108.322

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.