PUBCHEM-ZINC06763606

MMsINC code: MMs03857118

• Type: Neutral
• Formula: C₂₁H₃₆N₂O₄
• SMILES: OC1C2(CCC(C2(C)C)C1CC(=O)NC(C(=O)NC1CCCCC1)CO)C
• InChI: InChI=1/C21H36N2O4/c1-20(2)15-9-10-21(20,3)18(26)14(15)11-17(25)23-16(12-24)19(27)22-13-7-5-4-6-8-13/h13-16,18,24,26H,4-12H2,1-3H3,(H,22,27)(H,23,25)/t14-,15-,16+,18-,21+/m1/s1

Potential Energy
Epot(MMFF94)=136.919 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.529 g/mol
• logS: -3.5613
• SlogP: 1.7357
• Reactive groups: 0

Topological Properties

• Globularity: 0.0533845
• Sterimol/B1: 2.30928
• Sterimol/B2: 4.02457
• Sterimol/B3: 4.72298
• Sterimol/B4: 6.03613
• Sterimol/L: 19.2564

Surface and Volume Properties

• Accessible surface: 658.956
• Positive charged surface: 503.591
• Negative charged surface: 155.365
• Volume: 385.875
• Hydrophobic surface: 475.964
• Hydrophilic surface: 182.992

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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