PUBCHEM-ZINC05733122

MMsINC code: MMs03364123

• Type: Neutral
• Formula: C₂₇H₃₁N₃O₇
• SMILES: O1CC(O)C(O)C1(O)C(O)(Cc1c2c(n(c1)C)cccc2)C(=O)NCCc1c2cc(OC)ccc2[nH]c1
• InChI: InChI=1/C27H31N3O7/c1-30-14-17(19-5-3-4-6-22(19)30)12-26(34,27(35)24(32)23(31)15-37-27)25(33)28-10-9-16-13-29-21-8-7-18(36-2)11-20(16)21/h3-8,11,13-14,23-24,29,31-32,34-35H,9-10,12,15H2,1-2H3,(H,28,33)/t23-,24-,26+,27+/m1/s1

Potential Energy
Epot(MMFF94)=192.86 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 509.559 g/mol
• logS: -3.48332
• SlogP: 1.10044
• Reactive groups: 0

Topological Properties

• Globularity: 0.0446372
• Sterimol/B1: 3.58846
• Sterimol/B2: 3.89149
• Sterimol/B3: 6.23855
• Sterimol/B4: 6.38655
• Sterimol/L: 19.7594

Surface and Volume Properties

• Accessible surface: 774.19
• Positive charged surface: 548.542
• Negative charged surface: 217.009
• Volume: 469.375
• Hydrophobic surface: 569.839
• Hydrophilic surface: 204.351

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0