MMsINC Database Search


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MMsINC code: MMs02044216

Type: Neutral
Formula: C₂₁H₂₀O₅

SMILES:

O1c2c(ccc(OC(=O)C(C)C)c2)C(C)=C(c2ccc(OC)cc2)C1=O

InChI:

InChI=1/C21H20O5/c1-12(2)20(22)25-16-9-10-17-13(3)19(21(23)26-18(17)11-16)14-5-7-15(24-4)8-6-14/h5-12H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.49 kcal/mol

Physical Properties
Molecular Weight: 352.386 g/mol	logS: -5.68633	SlogP: 4.1063	Reactive groups: 0

Topological Properties
Globularity: 0.0434932	Sterimol/B1: 2.08546	Sterimol/B2: 2.28735	Sterimol/B3: 5.27761
Sterimol/B4: 5.68587	Sterimol/L: 20.2863

Surface and Volume Properties
Accessible surface: 619.305	Positive charged surface: 385.161	Negative charged surface: 234.145	Volume: 336.875
Hydrophobic surface: 485.79	Hydrophilic surface: 133.515

Pharmacophoric Properties
Hydrogen bond donors: 0	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.