PUBCHEM-ZINC06408968

MMsINC code: MMs03712540

• Type: Neutral
• Formula: C₂₃H₃₂N₂O₅
• SMILES: O1CC(NC(=O)C(C\C=C/CCCCC1=O)CC(=O)NC(CO)C)c1ccccc1
• InChI: InChI=1/C23H32N2O5/c1-17(15-26)24-21(27)14-19-12-6-3-2-4-9-13-22(28)30-16-20(25-23(19)29)18-10-7-5-8-11-18/h3,5-8,10-11,17,19-20,26H,2,4,9,12-16H2,1H3,(H,24,27)(H,25,29)/b6-3-/t17-,19-,20+/m0/s1

Potential Energy
Epot(MMFF94)=191.972 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.518 g/mol
• logS: -3.20568
• SlogP: 2.5062
• Reactive groups: 0

Topological Properties

• Globularity: 0.300661
• Sterimol/B1: 4.28088
• Sterimol/B2: 4.72062
• Sterimol/B3: 6.46095
• Sterimol/B4: 6.9189
• Sterimol/L: 15.0156

Surface and Volume Properties

• Accessible surface: 658.975
• Positive charged surface: 462.801
• Negative charged surface: 196.173
• Volume: 406.375
• Hydrophobic surface: 512.402
• Hydrophilic surface: 146.573

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