OTAVA-ZINC05014638

MMsINC code: MMs02587228

• Type: Neutral
• Formula: C₁₇H₂₅NO₈
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C)C1OCc1cc(OC)c(OC)cc1
• InChI: InChI=1/C17H25NO8/c1-9(20)18-14-16(22)15(21)13(7-19)26-17(14)25-8-10-4-5-11(23-2)12(6-10)24-3/h4-6,13-17,19,21-22H,7-8H2,1-3H3,(H,18,20)/t13-,14-,15+,16-,17-/m0/s1

Potential Energy
Epot(MMFF94)=122.292 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 371.386 g/mol
• logS: -1.34636
• SlogP: -0.5695
• Reactive groups: 0

Topological Properties

• Globularity: 0.101829
• Sterimol/B1: 2.2086
• Sterimol/B2: 2.95294
• Sterimol/B3: 5.05313
• Sterimol/B4: 9.78984
• Sterimol/L: 15.7674

Surface and Volume Properties

• Accessible surface: 630.278
• Positive charged surface: 484.117
• Negative charged surface: 146.161
• Volume: 338.375
• Hydrophobic surface: 435.462
• Hydrophilic surface: 194.816

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• 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