PUBCHEM-ZINC06905498

MMsINC code: MMs03896175

• Type: Neutral
• Formula: C₁₉H₂₅NO₈
• SMILES: O1C2C(OC(OC2)(C)C)C(O)C(NC(=O)C)C1Oc1ccccc1C(OC)=O
• InChI: InChI=1/C19H25NO8/c1-10(21)20-14-15(22)16-13(9-25-19(2,3)28-16)27-18(14)26-12-8-6-5-7-11(12)17(23)24-4/h5-8,13-16,18,22H,9H2,1-4H3,(H,20,21)/t13-,14+,15-,16+,18+/m1/s1

Potential Energy
Epot(MMFF94)=117.395 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 395.408 g/mol
• logS: -3.11109
• SlogP: 0.594
• Reactive groups: 0

Topological Properties

• Globularity: 0.248948
• Sterimol/B1: 2.68703
• Sterimol/B2: 3.6962
• Sterimol/B3: 6.4087
• Sterimol/B4: 7.54753
• Sterimol/L: 14.886

Surface and Volume Properties

• Accessible surface: 617.925
• Positive charged surface: 438.592
• Negative charged surface: 179.334
• Volume: 355.5
• Hydrophobic surface: 475.817
• Hydrophilic surface: 142.108

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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