PUBCHEM-ZINC06457911

MMsINC code: MMs03744200

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=149.68 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: 0.190991
• Sterimol/B1: 3.4553
• Sterimol/B2: 6.32085
• Sterimol/B3: 6.61444
• Sterimol/B4: 6.79866
• Sterimol/L: 18.4521

Surface and Volume Properties

• Accessible surface: 775.861
• Positive charged surface: 583.382
• Negative charged surface: 192.478
• Volume: 482.25
• Hydrophobic surface: 562.242
• Hydrophilic surface: 213.619

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