NCID-ZINC05842091

MMsINC code: MMs02505858

• Type: Neutral
• Formula: C₃₃H₃₆N₂O₇
• SMILES: O1CC2C(C(c3c(cc4OCOc4c3)C2NC2CCN(CC2)Cc2ccccc2)c2cc(OC)c(O)c(OC)c2)C1=O
• InChI: InChI=1/C33H36N2O7/c1-38-27-12-20(13-28(39-2)32(27)36)29-22-14-25-26(42-18-41-25)15-23(22)31(24-17-40-33(37)30(24)29)34-21-8-10-35(11-9-21)16-19-6-4-3-5-7-19/h3-7,12-15,21,24,29-31,34,36H,8-11,16-18H2,1-2H3/t24-,29+,30+,31-/m1/s1

Potential Energy
Epot(MMFF94)=149.283 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 572.658 g/mol
• logS: -5.25361
• SlogP: 4.73
• Reactive groups: 0

Topological Properties

• Globularity: 0.127237
• Sterimol/B1: 3.61997
• Sterimol/B2: 3.77612
• Sterimol/B3: 7.36743
• Sterimol/B4: 9.38655
• Sterimol/L: 21.3028

Surface and Volume Properties

• Accessible surface: 859.494
• Positive charged surface: 634.737
• Negative charged surface: 224.757
• Volume: 537.875
• Hydrophobic surface: 673.26
• Hydrophilic surface: 186.234

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0