PUBCHEM-ZINC06795459

MMsINC code: MMs03862948

• Type: Neutral
• Formula: C₂₃H₃₈N₂O₅
• SMILES: O1CC(NC(=O)C(C\C=C\CCCC1=O)CC(=O)NC(CO)C)CC1CCCCC1
• InChI: InChI=1/C23H38N2O5/c1-17(15-26)24-21(27)14-19-11-7-2-3-8-12-22(28)30-16-20(25-23(19)29)13-18-9-5-4-6-10-18/h2,7,17-20,26H,3-6,8-16H2,1H3,(H,24,27)(H,25,29)/b7-2+/t17-,19+,20+/m1/s1

Potential Energy
Epot(MMFF94)=117.591 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.566 g/mol
• logS: -3.9256
• SlogP: 2.6183
• Reactive groups: 0

Topological Properties

• Globularity: 0.172182
• Sterimol/B1: 3.75855
• Sterimol/B2: 4.61975
• Sterimol/B3: 5.50418
• Sterimol/B4: 8.71391
• Sterimol/L: 15.7302

Surface and Volume Properties

• Accessible surface: 683.865
• Positive charged surface: 535.756
• Negative charged surface: 148.109
• Volume: 424.625
• Hydrophobic surface: 535.407
• Hydrophilic surface: 148.458

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