PUBCHEM-ZINC06536377

MMsINC code: MMs03787260

• Type: Neutral
• Formula: C₂₂H₂₆N₂O₄
• SMILES: OC1Cc2c(cc(cc2)-c2ccc(O)cc2)C1C(CCCCC(N)=N)C(O)=O
• InChI: InChI=1/C22H26N2O4/c23-20(24)4-2-1-3-17(22(27)28)21-18-11-14(5-6-15(18)12-19(21)26)13-7-9-16(25)10-8-13/h5-11,17,19,21,25-26H,1-4,12H2,(H3,23,24)(H,27,28)/t17-,19+,21+/m1/s1

Potential Energy
Epot(MMFF94)=91.8102 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.46 g/mol
• logS: -4.37255
• SlogP: 3.25694
• Reactive groups: 1

Topological Properties

• Globularity: 0.10363
• Sterimol/B1: 2.96119
• Sterimol/B2: 4.10723
• Sterimol/B3: 5.10401
• Sterimol/B4: 8.67495
• Sterimol/L: 14.5639

Surface and Volume Properties

• Accessible surface: 659.61
• Positive charged surface: 420.465
• Negative charged surface: 228.074
• Volume: 368.125
• Hydrophobic surface: 370.607
• Hydrophilic surface: 289.003

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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