NCID-ZINC05053016

MMsINC code: MMs02434334

• Type: Neutral
• Formula: C₂₀H₂₈O₇
• SMILES: O1C2C(C(=C)C1=O)C(OC(=O)\C(=C/CO)\CO)\C=C(/CCCC(C2)C)\CO
• InChI: InChI=1/C20H28O7/c1-12-4-3-5-14(10-22)9-17(27-20(25)15(11-23)6-7-21)18-13(2)19(24)26-16(18)8-12/h6,9,12,16-18,21-23H,2-5,7-8,10-11H2,1H3/b14-9-,15-6+/t12-,16-,17+,18+/m1/s1

Potential Energy
Epot(MMFF94)=129.521 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.437 g/mol
• logS: -3.22118
• SlogP: 1.0358
• Reactive groups: 0

Topological Properties

• Globularity: 0.149611
• Sterimol/B1: 2.34826
• Sterimol/B2: 4.60551
• Sterimol/B3: 5.59103
• Sterimol/B4: 7.23781
• Sterimol/L: 15.2646

Surface and Volume Properties

• Accessible surface: 588.186
• Positive charged surface: 391.287
• Negative charged surface: 196.899
• Volume: 356.75
• Hydrophobic surface: 285.263
• Hydrophilic surface: 302.923

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1