NCID-ZINC05760155

MMsINC code: MMs02495895

• Type: Neutral
• Formula: C₂₄H₂₇NO₈
• SMILES: O1C(C)C(O)C(N(C)C)CC1c1ccc2c(c1O)C(=O)C1=C(C3OC(=O)CC3OC1C)C2=O
• InChI: InChI=1/C24H27NO8/c1-9-17-19(24-15(31-9)8-16(26)33-24)22(29)12-6-5-11(21(28)18(12)23(17)30)14-7-13(25(3)4)20(27)10(2)32-14/h5-6,9-10,13-15,20,24,27-28H,7-8H2,1-4H3/t9-,10-,13-,14-,15-,20+,24+/m1/s1

Potential Energy
Epot(MMFF94)=111.105 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 457.479 g/mol
• logS: -3.85358
• SlogP: 1.4071
• Reactive groups: 1

Topological Properties

• Globularity: 0.070206
• Sterimol/B1: 2.08019
• Sterimol/B2: 3.14738
• Sterimol/B3: 6.27276
• Sterimol/B4: 7.70353
• Sterimol/L: 18.5538

Surface and Volume Properties

• Accessible surface: 681.888
• Positive charged surface: 476.503
• Negative charged surface: 205.385
• Volume: 408.5
• Hydrophobic surface: 443.223
• Hydrophilic surface: 238.665

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 8
• 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