MAYBRIDGE-ZINC01041984

MMsINC code: MMs02154403

• Type: Neutral
• Formula: C₂₄H₃₁NO₈
• SMILES: O1C(CO)C(O)C(O)C(O)C1Oc1cc2CCN3C4(CC(OC)C=CC4=CC3)c2cc1OC
• InChI: InChI=1/C24H31NO8/c1-30-15-4-3-14-6-8-25-7-5-13-9-18(17(31-2)10-16(13)24(14,25)11-15)32-23-22(29)21(28)20(27)19(12-26)33-23/h3-4,6,9-10,15,19-23,26-29H,5,7-8,11-12H2,1-2H3/t15-,19-,20-,21+,22-,23-,24+/m0/s1

Potential Energy
Epot(MMFF94)=166.172 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 461.511 g/mol
• logS: -2.56633
• SlogP: 0.15367
• Reactive groups: 0

Topological Properties

• Globularity: 0.105162
• Sterimol/B1: 2.2835
• Sterimol/B2: 2.45669
• Sterimol/B3: 5.85614
• Sterimol/B4: 8.90591
• Sterimol/L: 16.0441

Surface and Volume Properties

• Accessible surface: 680.855
• Positive charged surface: 551.01
• Negative charged surface: 129.845
• Volume: 420.75
• Hydrophobic surface: 462.772
• Hydrophilic surface: 218.083

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 9
• 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: 0