IBS-ZINC02098003

MMsINC code: MMs01784133

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=110.658 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: 0.0393333
• Sterimol/B1: 3.54815
• Sterimol/B2: 3.82768
• Sterimol/B3: 3.90719
• Sterimol/B4: 7.215
• Sterimol/L: 20.9002

Surface and Volume Properties

• Accessible surface: 699.878
• Positive charged surface: 497.628
• Negative charged surface: 202.251
• Volume: 362.375
• Hydrophobic surface: 476.638
• Hydrophilic surface: 223.24

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