MMsINC Database Search


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MMsINC code: MMs01769626

Type: Neutral
Formula: C₂₃H₂₄O₅

SMILES:

O1c2c(ccc(OCC=C(C)C)c2)C(=O)C(c2cc(OC)c(OC)cc2)=C1C

InChI:

InChI=1/C23H24O5/c1-14(2)10-11-27-17-7-8-18-20(13-17)28-15(3)22(23(18)24)16-6-9-19(25-4)21(12-16)26-5/h6-10,12-13H,11H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.982 kcal/mol

Physical Properties
Molecular Weight: 380.44 g/mol	logS: -5.87361	SlogP: 5.0551	Reactive groups: 1

Topological Properties
Globularity: 0.0470487	Sterimol/B1: 2.4595	Sterimol/B2: 2.46481	Sterimol/B3: 5.54334
Sterimol/B4: 7.77184	Sterimol/L: 21.9482

Surface and Volume Properties
Accessible surface: 689.235	Positive charged surface: 473.279	Negative charged surface: 215.956	Volume: 374.25
Hydrophobic surface: 613.293	Hydrophilic surface: 75.942

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.