PUBCHEM-ZINC06320248

MMsINC code: MMs03671214

• Type: Neutral
• Formula: C₂₈H₃₄N₂O₈
• SMILES: O1CCN(CC1)CCN1C(C(C(=O)c2cc(C)c(OC)cc2)C(=O)C1=O)c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1/C28H34N2O8/c1-17-14-18(6-7-20(17)34-2)25(31)23-24(19-15-21(35-3)27(37-5)22(16-19)36-4)30(28(33)26(23)32)9-8-29-10-12-38-13-11-29/h6-7,14-16,23-24H,8-13H2,1-5H3/t23-,24+/m1/s1

Potential Energy
Epot(MMFF94)=170.372 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 526.586 g/mol
• logS: -4.3123
• SlogP: 2.40862
• Reactive groups: 0

Topological Properties

• Globularity: 0.171414
• Sterimol/B1: 3.57585
• Sterimol/B2: 4.40826
• Sterimol/B3: 7.20834
• Sterimol/B4: 10.6304
• Sterimol/L: 19.3092

Surface and Volume Properties

• Accessible surface: 847.4
• Positive charged surface: 665.53
• Negative charged surface: 181.869
• Volume: 497.125
• Hydrophobic surface: 716.209
• Hydrophilic surface: 131.191

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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