NCID-ZINC05760159

MMsINC code: MMs02495899

• 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)=115.604 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: 0.0875528
• Sterimol/B1: 2.16084
• Sterimol/B2: 3.39417
• Sterimol/B3: 6.23797
• Sterimol/B4: 8.00536
• Sterimol/L: 18.4022

Surface and Volume Properties

• Accessible surface: 684.339
• Positive charged surface: 467.402
• Negative charged surface: 216.937
• Volume: 407.375
• Hydrophobic surface: 436.255
• Hydrophilic surface: 248.084

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