NCID-ZINC05521624

MMsINC code: MMs02470549

• Type: Neutral
• Formula: C₂₀H₂₈O₇
• SMILES: O1C2C(C(=C)C1=O)C(OC(=O)\C(=C\C)\C)CC1(OC1CC(O)C(O)(C2)C)C
• InChI: InChI=1/C20H28O7/c1-6-10(2)17(22)25-13-9-20(5)15(27-20)7-14(21)19(4,24)8-12-16(13)11(3)18(23)26-12/h6,12-16,21,24H,3,7-9H2,1-2,4-5H3/b10-6+/t12-,13-,14+,15+,16+,19+,20+/m1/s1

Potential Energy
Epot(MMFF94)=132.432 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.437 g/mol
• logS: -2.95657
• SlogP: 1.4155
• Reactive groups: 1

Topological Properties

• Globularity: 0.317642
• Sterimol/B1: 4.3062
• Sterimol/B2: 4.64619
• Sterimol/B3: 5.7383
• Sterimol/B4: 6.52361
• Sterimol/L: 14.6076

Surface and Volume Properties

• Accessible surface: 571.605
• Positive charged surface: 319.492
• Negative charged surface: 252.113
• Volume: 360.5
• Hydrophobic surface: 337.676
• Hydrophilic surface: 233.929

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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