NCID-ZINC05371524

MMsINC code: MMs02456072

• Type: Ionized
• Formula: C₂₉H₃₄NO₁₁+
• SMILES: O1C(C)C(O)C([NH3+])CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)COCC
• InChI: InChI=1/C29H33NO11/c1-4-39-11-18(31)29(37)9-14-21(17(10-29)41-19-8-15(30)24(32)12(2)40-19)28(36)23-22(26(14)34)25(33)13-6-5-7-16(38-3)20(13)27(23)35/h5-7,12,15,17,19,24,32,34,36-37H,4,8-11,30H2,1-3H3/p+1/t12-,15+,17-,19-,24+,29-/m0/s1

Potential Energy
Epot(MMFF94)=119.477 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 572.587 g/mol
• logS: -4.4776
• SlogP: 0.42417
• Reactive groups: 1

Topological Properties

• Globularity: 0.138947
• Sterimol/B1: 2.26358
• Sterimol/B2: 2.52416
• Sterimol/B3: 7.79653
• Sterimol/B4: 12.3663
• Sterimol/L: 17.8778

Surface and Volume Properties

• Accessible surface: 834.058
• Positive charged surface: 615.92
• Negative charged surface: 218.138
• Volume: 509.75
• Hydrophobic surface: 521.824
• Hydrophilic surface: 312.234

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 11
• 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: 2
• Oprea's lead like rule: 0