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SIAL-ZINC04544736

MMsINC code: MMs03921888

Type: Neutral
Formula: C₂₂H₃₄O₇

SMILES:

O1C2(C)C(O)(C3(C(C(O)C2OC(=O)C)C(CCC3O)(C)C)C)C(=O)CC1(C=C)C

InChI:

InChI=1/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=186.599 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 410.507 g/mol	logS: -3.34171	SlogP: 1.5199	Reactive groups: 0

Topological Properties
Globularity: 0.24365	Sterimol/B1: 2.25301	Sterimol/B2: 3.80458	Sterimol/B3: 4.64973
Sterimol/B4: 9.66092	Sterimol/L: 12.8097

Surface and Volume Properties
Accessible surface: 587.227	Positive charged surface: 382.014	Negative charged surface: 205.213	Volume: 387.75
Hydrophobic surface: 373.712	Hydrophilic surface: 213.515

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 8

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.