PUBCHEM-ZINC06228687

MMsINC code: MMs03623745

• Type: Neutral
• Formula: C₂₃H₃₂N₂O₅
• SMILES: O1CCNC(=O)C(C\C=C\CCCCC1=O)CC(=O)NC(Cc1ccccc1)CO
• InChI: InChI=1/C23H32N2O5/c26-17-20(15-18-9-5-4-6-10-18)25-21(27)16-19-11-7-2-1-3-8-12-22(28)30-14-13-24-23(19)29/h2,4-7,9-10,19-20,26H,1,3,8,11-17H2,(H,24,29)(H,25,27)/b7-2+/t19-,20+/m0/s1

Potential Energy
Epot(MMFF94)=77.4651 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.518 g/mol
• logS: -2.93994
• SlogP: 1.89217
• Reactive groups: 0

Topological Properties

• Globularity: 0.134411
• Sterimol/B1: 3.14949
• Sterimol/B2: 3.53684
• Sterimol/B3: 5.24525
• Sterimol/B4: 8.45277
• Sterimol/L: 16.4043

Surface and Volume Properties

• Accessible surface: 681.467
• Positive charged surface: 482.015
• Negative charged surface: 199.452
• Volume: 413.25
• Hydrophobic surface: 532.252
• Hydrophilic surface: 149.215

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