NCID-ZINC05808372

MMsINC code: MMs02498428

• Type: Ionized
• Formula: C₂₉H₃₄NO₁₂+
• SMILES: O1C(C)C(O)C([NH2+]CCO)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)CO
• InChI: InChI=1/C29H33NO12/c1-12-24(34)15(30-6-7-31)8-19(41-12)42-17-10-29(39,18(33)11-32)9-14-21(17)28(38)23-22(26(14)36)25(35)13-4-3-5-16(40-2)20(13)27(23)37/h3-5,12,15,17,19,24,30-32,34,36,38-39H,6-11H2,1-2H3/p+1/t12-,15-,17-,19+,24+,29-/m1/s1

Potential Energy
Epot(MMFF94)=123.904 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 588.586 g/mol
• logS: -3.67825
• SlogP: -1.30623
• Reactive groups: 1

Topological Properties

• Globularity: 0.139054
• Sterimol/B1: 2.2268
• Sterimol/B2: 6.26266
• Sterimol/B3: 7.55942
• Sterimol/B4: 8.77796
• Sterimol/L: 19.3147

Surface and Volume Properties

• Accessible surface: 836.386
• Positive charged surface: 608.603
• Negative charged surface: 227.784
• Volume: 515.625
• Hydrophobic surface: 530.595
• Hydrophilic surface: 305.791

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 6

Drug- and Lead-like Properties

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