NCID-ZINC05437437

MMsINC code: MMs02462021

• Type: Neutral
• Formula: C₂₄H₂₅NO₇
• SMILES: O1C(C)C(O)C(N)CC1OC1Cc2c(CC1)c(O)c1c(C(=O)c3c(cccc3)C1=O)c2O
• InChI: InChI=1/C24H25NO7/c1-10-20(26)16(25)9-17(31-10)32-11-6-7-14-15(8-11)24(30)19-18(23(14)29)21(27)12-4-2-3-5-13(12)22(19)28/h2-5,10-11,16-17,20,26,29-30H,6-9,25H2,1H3/t10-,11+,16+,17-,20+/m0/s1

Potential Energy
Epot(MMFF94)=122.016 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 439.464 g/mol
• logS: -3.91442
• SlogP: 1.57014
• Reactive groups: 0

Topological Properties

• Globularity: 0.0503083
• Sterimol/B1: 2.569
• Sterimol/B2: 3.25574
• Sterimol/B3: 5.64927
• Sterimol/B4: 5.91408
• Sterimol/L: 20.5054

Surface and Volume Properties

• Accessible surface: 671.427
• Positive charged surface: 451.571
• Negative charged surface: 219.856
• Volume: 395.875
• Hydrophobic surface: 414.275
• Hydrophilic surface: 257.152

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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