PUBCHEM-ZINC04013013

MMsINC code: MMs03087230

• Type: Neutral
• Formula: C₁₉H₂₅NO₉
• SMILES: O1C(COC(=O)C2N(CCC2)C(OCc2ccccc2)=O)C(O)C(O)C(O)C1O
• InChI: InChI=1/C19H25NO9/c21-14-13(29-18(25)16(23)15(14)22)10-27-17(24)12-7-4-8-20(12)19(26)28-9-11-5-2-1-3-6-11/h1-3,5-6,12-16,18,21-23,25H,4,7-10H2/t12-,13+,14-,15-,16-,18+/m0/s1

Potential Energy
Epot(MMFF94)=97.2643 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 411.407 g/mol
• logS: -1.82444
• SlogP: -0.6029
• Reactive groups: 0

Topological Properties

• Globularity: 0.0394562
• Sterimol/B1: 3.14787
• Sterimol/B2: 3.27806
• Sterimol/B3: 4.00613
• Sterimol/B4: 7.05384
• Sterimol/L: 20.2597

Surface and Volume Properties

• Accessible surface: 705.328
• Positive charged surface: 496.658
• Negative charged surface: 208.671
• Volume: 365.875
• Hydrophobic surface: 476.111
• Hydrophilic surface: 229.217

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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