PUBCHEM-ZINC06458020

MMsINC code: MMs03744337

• Type: Neutral
• Formula: C₂₇H₃₂N₂O₈
• SMILES: O1c2cc(ccc2OC1)C(=O)C=1C(N(CCN(CC)CC)C(=O)C=1O)c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1/C27H32N2O8/c1-6-28(7-2)10-11-29-23(17-13-20(33-3)26(35-5)21(14-17)34-4)22(25(31)27(29)32)24(30)16-8-9-18-19(12-16)37-15-36-18/h8-9,12-14,23,31H,6-7,10-11,15H2,1-5H3/t23-/m0/s1

Potential Energy
Epot(MMFF94)=146.533 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 512.559 g/mol
• logS: -4.52115
• SlogP: 3.4567
• Reactive groups: 1

Topological Properties

• Globularity: 0.327899
• Sterimol/B1: 2.4201
• Sterimol/B2: 3.57059
• Sterimol/B3: 8.80756
• Sterimol/B4: 11.0095
• Sterimol/L: 18.2411

Surface and Volume Properties

• Accessible surface: 817.749
• Positive charged surface: 611.622
• Negative charged surface: 206.127
• Volume: 480.5
• Hydrophobic surface: 595.043
• Hydrophilic surface: 222.706

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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