MMsINC Database Search


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MMsINC code: MMs03027151

Type: Neutral
Formula: C₂₃H₂₄O₆

SMILES:

O1c2c(C=CC1(C)C)c(O)cc(O)c2C(=O)c1cc(O)cc(O)c1CC=C(C)C

InChI:

InChI=1/C23H24O6/c1-12(2)5-6-14-16(9-13(24)10-17(14)25)21(28)20-19(27)11-18(26)15-7-8-23(3,4)29-22(15)20/h5,7-11,24-27H,6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.279 kcal/mol

Physical Properties
Molecular Weight: 396.439 g/mol	logS: -5.16187	SlogP: 4.43287	Reactive groups: 0

Topological Properties
Globularity: 0.156948	Sterimol/B1: 3.06234	Sterimol/B2: 4.57203	Sterimol/B3: 5.36734
Sterimol/B4: 7.32545	Sterimol/L: 14.883

Surface and Volume Properties
Accessible surface: 627.05	Positive charged surface: 395.369	Negative charged surface: 231.681	Volume: 373.75
Hydrophobic surface: 395.004	Hydrophilic surface: 232.046

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.