NCID-ZINC05663494

MMsINC code: MMs02484350

• Type: Neutral
• Formula: C₂₉H₃₀N₂O₁₁
• SMILES: O1C(C)C(O)C(NCC#N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)CO
• InChI: InChI=1/C29H30N2O11/c1-12-24(34)15(31-7-6-30)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/h3-5,12,15,17,19,24,31-32,34,36,38-39H,7-11H2,1-2H3/t12-,15+,17-,19-,24-,29-/m0/s1

Potential Energy
Epot(MMFF94)=197.373 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 582.562 g/mol
• logS: -4.28255
• SlogP: 0.251254
• Reactive groups: 1

Topological Properties

• Globularity: 0.0764031
• Sterimol/B1: 3.37531
• Sterimol/B2: 5.20982
• Sterimol/B3: 7.2728
• Sterimol/B4: 8.98835
• Sterimol/L: 17.8292

Surface and Volume Properties

• Accessible surface: 811.889
• Positive charged surface: 557.541
• Negative charged surface: 254.348
• Volume: 505.625
• Hydrophobic surface: 423.888
• Hydrophilic surface: 388.001

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 13
• Acid groups: 0
• Basic groups: 0
• 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