MMsINC Database Search


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MMsINC code: MMs01870066

Type: Neutral
Formula: C₂₁H₂₆O₆

SMILES:

O1c2c(C(C)=C(CCC(OCC)=O)C1=O)c(OC)cc1OC(CCc12)(C)C

InChI:

InChI=1/C21H26O6/c1-6-25-17(22)8-7-13-12(2)18-16(24-5)11-15-14(19(18)26-20(13)23)9-10-21(3,4)27-15/h11H,6-10H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.071 kcal/mol

Physical Properties
Molecular Weight: 374.433 g/mol	logS: -4.75103	SlogP: 3.83457	Reactive groups: 1

Topological Properties
Globularity: 0.046831	Sterimol/B1: 2.22694	Sterimol/B2: 3.5672	Sterimol/B3: 4.88155
Sterimol/B4: 7.3874	Sterimol/L: 19.7277

Surface and Volume Properties
Accessible surface: 645.656	Positive charged surface: 468.369	Negative charged surface: 177.288	Volume: 357.5
Hydrophobic surface: 493.992	Hydrophilic surface: 151.664

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.