MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02187782

Type: Neutral
Formula: C₂₅H₂₄O₆

SMILES:

O1c2c(C=CC1(C)C)c1OC=C(C(=O)c1c(O)c2CC=C(C)C)c1cc(O)c(O)cc1

InChI:

InChI=1/C25H24O6/c1-13(2)5-7-15-21(28)20-22(29)17(14-6-8-18(26)19(27)11-14)12-30-24(20)16-9-10-25(3,4)31-23(15)16/h5-6,8-12,26-28H,7H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.139 kcal/mol

Physical Properties
Molecular Weight: 420.461 g/mol	logS: -6.32541	SlogP: 5.11247	Reactive groups: 1

Topological Properties
Globularity: 0.0841617	Sterimol/B1: 2.57876	Sterimol/B2: 3.07558	Sterimol/B3: 4.77026
Sterimol/B4: 10.2137	Sterimol/L: 17.4943

Surface and Volume Properties
Accessible surface: 687.448	Positive charged surface: 442.29	Negative charged surface: 245.158	Volume: 396.625
Hydrophobic surface: 483.531	Hydrophilic surface: 203.917

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.