NCID-ZINC05438908

MMsINC code: MMs02462622

• Type: Ionized
• Formula: C₃₀H₄₀N₂O₁₀+2
• SMILES: O1C(C)C(O)C([NH3+])CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C([NH2+]CCCO)C
• InChI: InChI=1/C30H38N2O10/c1-13-25(34)17(31)10-20(41-13)42-19-12-30(39,14(2)32-8-5-9-33)11-16-22(19)29(38)24-23(27(16)36)26(35)15-6-4-7-18(40-3)21(15)28(24)37/h4,6-7,13-14,17,19-20,25,32-34,36,38-39H,5,8-12,31H2,1-3H3/p+2/t13-,14-,17-,19-,20+,25-,30+/m1/s1

Potential Energy
Epot(MMFF94)=121.67 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 588.654 g/mol
• logS: -3.74539
• SlogP: -0.84713
• Reactive groups: 0

Topological Properties

• Globularity: 0.0918714
• Sterimol/B1: 2.1295
• Sterimol/B2: 4.24811
• Sterimol/B3: 6.95255
• Sterimol/B4: 12.3631
• Sterimol/L: 19.5199

Surface and Volume Properties

• Accessible surface: 885.613
• Positive charged surface: 683.474
• Negative charged surface: 202.139
• Volume: 537.75
• Hydrophobic surface: 562.986
• Hydrophilic surface: 322.627

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 2
• 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