AURORAFEINCHEMIE-ZINC04024381

MMsINC code: MMs00461066

• Type: Neutral
• Formula: C₂₂H₃₇NO₇
• SMILES: O1C2C(CC3C(C2)(CCCC3=C)C)C(CN(CC(O)C(O)C(O)C(O)CO)C)C1=O
• InChI: InChI=1/C22H37NO7/c1-12-5-4-6-22(2)8-18-13(7-15(12)22)14(21(29)30-18)9-23(3)10-16(25)19(27)20(28)17(26)11-24/h13-20,24-28H,1,4-11H2,2-3H3/t13-,14-,15+,16+,17-,18-,19+,20-,22-/m1/s1

Potential Energy
Epot(MMFF94)=170.638 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 427.538 g/mol
• logS: -2.27333
• SlogP: -0.3317
• Reactive groups: 0

Topological Properties

• Globularity: 0.0376419
• Sterimol/B1: 2.26079
• Sterimol/B2: 3.33077
• Sterimol/B3: 4.79596
• Sterimol/B4: 5.60184
• Sterimol/L: 22.0121

Surface and Volume Properties

• Accessible surface: 691.367
• Positive charged surface: 517.012
• Negative charged surface: 174.355
• Volume: 413.125
• Hydrophobic surface: 426.035
• Hydrophilic surface: 265.332

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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