MMsINC Database Search


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MMsINC code: MMs03207503

Type: Neutral
Formula: C₂₂H₂₄O₈

SMILES:

O1c2c(C=CC1=O)c(OCC(OC(=O)\C(=C/C)\C)C(O)(C)C)c1c(occ1)c2OC

InChI:

InChI=1/C22H24O8/c1-6-12(2)21(24)29-15(22(3,4)25)11-28-17-13-7-8-16(23)30-19(13)20(26-5)18-14(17)9-10-27-18/h6-10,15,25H,11H2,1-5H3/b12-6-/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.107 kcal/mol

Physical Properties
Molecular Weight: 416.426 g/mol	logS: -6.02072	SlogP: 3.4013	Reactive groups: 0

Topological Properties
Globularity: 0.0494282	Sterimol/B1: 2.61252	Sterimol/B2: 4.01497	Sterimol/B3: 5.61161
Sterimol/B4: 6.23782	Sterimol/L: 17.9032

Surface and Volume Properties
Accessible surface: 646.893	Positive charged surface: 410.959	Negative charged surface: 231.831	Volume: 385
Hydrophobic surface: 486.61	Hydrophilic surface: 160.283

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.