PUBCHEM-ZINC06415841

MMsINC code: MMs03716907

• 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)=189.555 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: 0.28108
• Sterimol/B1: 3.56307
• Sterimol/B2: 4.53377
• Sterimol/B3: 5.14087
• Sterimol/B4: 6.72456
• Sterimol/L: 14.3155

Surface and Volume Properties

• Accessible surface: 560.803
• Positive charged surface: 393.412
• Negative charged surface: 167.391
• Volume: 336.25
• Hydrophobic surface: 321.451
• Hydrophilic surface: 239.352

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