NCID-ZINC04213150

MMsINC code: MMs02383078

• Type: Neutral
• Formula: C₂₇H₂₉NO₁₀
• SMILES: O1C(CC(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)CO)C
• InChI: InChI=1/C27H29NO10/c1-11-6-12(28)7-18(37-11)38-16-9-27(35,17(30)10-29)8-14-20(16)26(34)22-21(24(14)32)23(31)13-4-3-5-15(36-2)19(13)25(22)33/h3-5,11-12,16,18,29,32,34-35H,6-10,28H2,1-2H3/t11-,12+,16-,18-,27-/m0/s1

Potential Energy
Epot(MMFF94)=155.106 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 527.526 g/mol
• logS: -4.23391
• SlogP: 1.12597
• Reactive groups: 1

Topological Properties

• Globularity: 0.0931434
• Sterimol/B1: 2.92276
• Sterimol/B2: 5.94626
• Sterimol/B3: 5.96972
• Sterimol/B4: 6.83723
• Sterimol/L: 17.796

Surface and Volume Properties

• Accessible surface: 744.272
• Positive charged surface: 535.503
• Negative charged surface: 208.769
• Volume: 461.125
• Hydrophobic surface: 435.212
• Hydrophilic surface: 309.06

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0