PUBCHEM-ZINC06417212

MMsINC code: MMs03718301

• Type: Neutral
• Formula: C₂₀H₂₅NO₆
• SMILES: OC1(O)CCC2C3C\C(=N\OCC(O)=O)\c4cc(O)ccc4C3CCC12C
• InChI: InChI=1/C20H25NO6/c1-19-6-4-13-12-3-2-11(22)8-15(12)17(21-27-10-18(23)24)9-14(13)16(19)5-7-20(19,25)26/h2-3,8,13-14,16,22,25-26H,4-7,9-10H2,1H3,(H,23,24)/b21-17+/t13-,14+,16+,19+/m1/s1

Potential Energy
Epot(MMFF94)=107.192 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 375.421 g/mol
• logS: -3.30488
• SlogP: 2.192
• Reactive groups: 0

Topological Properties

• Globularity: 0.098466
• Sterimol/B1: 2.22952
• Sterimol/B2: 5.0606
• Sterimol/B3: 7.17647
• Sterimol/B4: 7.25998
• Sterimol/L: 13.6773

Surface and Volume Properties

• Accessible surface: 599.646
• Positive charged surface: 410.637
• Negative charged surface: 189.008
• Volume: 344.125
• Hydrophobic surface: 344.285
• Hydrophilic surface: 255.361

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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