SIAL-ZINC04545838

MMsINC code: MMs03921945

• Type: Neutral
• Formula: C₂₁H₂₄O₇
• SMILES: O1C23C(C(C)(C(OC(=O)C)C=C2)C1=O)C(C12CC(=C)C(O)(C1)CCC23)C(O)=O
• InChI: InChI=1/C21H24O7/c1-10-8-19-9-20(10,26)6-4-12(19)21-7-5-13(27-11(2)22)18(3,17(25)28-21)15(21)14(19)16(23)24/h5,7,12-15,26H,1,4,6,8-9H2,2-3H3,(H,23,24)/t12-,13+,14-,15-,18-,19+,20+,21-/m0/s1

Potential Energy
Epot(MMFF94)=98.7618 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.416 g/mol
• logS: -2.26889
• SlogP: 1.5979
• Reactive groups: 0

Topological Properties

• Globularity: 0.147932
• Sterimol/B1: 2.52762
• Sterimol/B2: 4.72666
• Sterimol/B3: 5.36519
• Sterimol/B4: 6.1096
• Sterimol/L: 16.0428

Surface and Volume Properties

• Accessible surface: 571.804
• Positive charged surface: 335.734
• Negative charged surface: 236.07
• Volume: 344.75
• Hydrophobic surface: 313.6
• Hydrophilic surface: 258.204

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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