NCID-ZINC05759735

MMsINC code: MMs02495643

• Type: Neutral
• Formula: C₂₆H₃₀N₂O₈
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC1OC=C2C(CC3N(CCc4c3[nH]c3c4cccc3)C2=O)C1C=C
• InChI: InChI=1/C26H30N2O8/c1-2-12-15-9-18-20-14(13-5-3-4-6-17(13)27-20)7-8-28(18)24(33)16(15)11-34-25(12)36-26-23(32)22(31)21(30)19(10-29)35-26/h2-6,11-12,15,18-19,21-23,25-27,29-32H,1,7-10H2/t12-,15+,18-,19+,21-,22-,23-,25+,26-/m1/s1

Potential Energy
Epot(MMFF94)=136.954 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 498.532 g/mol
• logS: -2.56224
• SlogP: 0.56797
• Reactive groups: 0

Topological Properties

• Globularity: 0.0939864
• Sterimol/B1: 2.43987
• Sterimol/B2: 2.45152
• Sterimol/B3: 7.42488
• Sterimol/B4: 7.47925
• Sterimol/L: 19.7681

Surface and Volume Properties

• Accessible surface: 743.117
• Positive charged surface: 526.477
• Negative charged surface: 211.455
• Volume: 448.125
• Hydrophobic surface: 496.15
• Hydrophilic surface: 246.967

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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