PUBCHEM-ZINC06613892

MMsINC code: MMs03818975

• Type: Neutral
• Formula: C₂₃H₃₂N₂O₅
• SMILES: O(C(=O)CCC=C)CCNC(=O)C(CC=C)CC(=O)NC(Cc1ccccc1)CO
• InChI: InChI=1/C23H32N2O5/c1-3-5-12-22(28)30-14-13-24-23(29)19(9-4-2)16-21(27)25-20(17-26)15-18-10-7-6-8-11-18/h3-4,6-8,10-11,19-20,26H,1-2,5,9,12-17H2,(H,24,29)(H,25,27)/t19-,20-/m1/s1

Potential Energy
Epot(MMFF94)=60.3068 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.518 g/mol
• logS: -3.5011
• SlogP: 1.91417
• Reactive groups: 1

Topological Properties

• Globularity: 0.0865531
• Sterimol/B1: 4.63413
• Sterimol/B2: 4.64443
• Sterimol/B3: 5.26325
• Sterimol/B4: 6.30161
• Sterimol/L: 21.5907

Surface and Volume Properties

• Accessible surface: 808.205
• Positive charged surface: 531.492
• Negative charged surface: 276.714
• Volume: 426.125
• Hydrophobic surface: 575.45
• Hydrophilic surface: 232.755

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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