PUBCHEM-ZINC06754470

MMsINC code: MMs03851001

• Type: Neutral
• Formula: C₂₄H₃₄N₂O₅
• SMILES: O1CC(NC(=O)C(C\C=C/CCC1=O)CC(=O)NC(Cc1ccccc1)CO)C(C)C
• InChI: InChI=1/C24H34N2O5/c1-17(2)21-16-31-23(29)12-8-4-7-11-19(24(30)26-21)14-22(28)25-20(15-27)13-18-9-5-3-6-10-18/h3-7,9-10,17,19-21,27H,8,11-16H2,1-2H3,(H,25,28)(H,26,30)/b7-4-/t19-,20+,21+/m1/s1

Potential Energy
Epot(MMFF94)=101.357 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 430.545 g/mol
• logS: -2.64025
• SlogP: 2.13657
• Reactive groups: 0

Topological Properties

• Globularity: 0.219969
• Sterimol/B1: 3.65058
• Sterimol/B2: 3.65785
• Sterimol/B3: 5.97094
• Sterimol/B4: 8.58636
• Sterimol/L: 14.0458

Surface and Volume Properties

• Accessible surface: 655.075
• Positive charged surface: 464.012
• Negative charged surface: 191.062
• Volume: 429.5
• Hydrophobic surface: 488.489
• Hydrophilic surface: 166.586

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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