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PUBCHEM-ZINC05766803

MMsINC code: MMs03379801

Type: Neutral
Formula: C₂₁H₂₆O₈

SMILES:

O1CC23C4C5(C(CC2OC(=O)C(OC)C3C(=C)C(O)C14O)C(=CC(=O)C5O)C)C

InChI:

InChI=1/C21H26O8/c1-8-5-11(22)16(24)19(3)10(8)6-12-20-7-28-21(26,18(19)20)15(23)9(2)13(20)14(27-4)17(25)29-12/h5,10,12-16,18,23-24,26H,2,6-7H2,1,3-4H3/t10-,12+,13+,14+,15+,16+,18+,19+,20+,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=229.477 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 406.431 g/mol	logS: -2.16997	SlogP: -0.2888	Reactive groups: 1

Topological Properties
Globularity: 0.205945	Sterimol/B1: 1.976	Sterimol/B2: 3.15223	Sterimol/B3: 4.86726
Sterimol/B4: 8.23282	Sterimol/L: 13.0617

Surface and Volume Properties
Accessible surface: 534.19	Positive charged surface: 340.673	Negative charged surface: 193.517	Volume: 352.875
Hydrophobic surface: 289.138	Hydrophilic surface: 245.052

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 10

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.