PUBCHEM-ZINC06457911

MMsINC code: MMs03744204

• Type: Ionized
• Formula: C₂₇H₃₃N₂O₈+
• SMILES: O1c2cc(ccc2OC1)C(=O)C=1C(N(CC[NH+](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/p+1/t23-/m1/s1

Potential Energy
Epot(MMFF94)=119.837 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 513.567 g/mol
• logS: -4.49676
• SlogP: 2.0396
• Reactive groups: 1

Topological Properties

• Globularity: 0.225554
• Sterimol/B1: 3.75689
• Sterimol/B2: 6.5797
• Sterimol/B3: 6.62034
• Sterimol/B4: 7.27111
• Sterimol/L: 18.2885

Surface and Volume Properties

• Accessible surface: 805.461
• Positive charged surface: 606.949
• Negative charged surface: 198.513
• Volume: 488
• Hydrophobic surface: 573.736
• Hydrophilic surface: 231.725

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 1
• 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