NCID-ZINC05437825

MMsINC code: MMs02462225

• Type: Ionized
• Formula: C₂₈H₃₂NO₁₁+
• SMILES: O1C(C)C(O)C([NH3+])CC1OC1CC(O)(CC)C(c2c1c(O)c1c(C(=O)c3c(C1=O)c(O)ccc3)c2O)C(OC)=O
• InChI: InChI=1/C28H31NO11/c1-4-28(37)9-14(40-15-8-12(29)22(31)10(2)39-15)17-18(21(28)27(36)38-3)26(35)19-20(25(17)34)24(33)16-11(23(19)32)6-5-7-13(16)30/h5-7,10,12,14-15,21-22,30-31,34-35,37H,4,8-9,29H2,1-3H3/p+1/t10-,12-,14-,15+,21-,22+,28+/m0/s1

Potential Energy
Epot(MMFF94)=88.1512 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 558.56 g/mol
• logS: -4.07578
• SlogP: 0.6397
• Reactive groups: 0

Topological Properties

• Globularity: 0.1209
• Sterimol/B1: 2.92073
• Sterimol/B2: 3.92382
• Sterimol/B3: 5.0618
• Sterimol/B4: 10.9292
• Sterimol/L: 17.3618

Surface and Volume Properties

• Accessible surface: 765.92
• Positive charged surface: 545.849
• Negative charged surface: 220.07
• Volume: 488
• Hydrophobic surface: 475.153
• Hydrophilic surface: 290.767

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0