PUBCHEM-ZINC06185951

MMsINC code: MMs03587038

• Type: Neutral
• Formula: C₂₁H₃₀N₂O₄
• SMILES: OCC1(NC(=O)CC(CC=C)C(=O)NC(CO)c2ccccc2)CCCC1
• InChI: InChI=1/C21H30N2O4/c1-2-8-17(13-19(26)23-21(15-25)11-6-7-12-21)20(27)22-18(14-24)16-9-4-3-5-10-16/h2-5,9-10,17-18,24-25H,1,6-8,11-15H2,(H,22,27)(H,23,26)/t17-,18+/m0/s1

Potential Energy
Epot(MMFF94)=78.2868 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 374.481 g/mol
• logS: -2.89787
• SlogP: 1.9354
• Reactive groups: 0

Topological Properties

• Globularity: 0.0871764
• Sterimol/B1: 2.456
• Sterimol/B2: 3.87301
• Sterimol/B3: 3.99793
• Sterimol/B4: 9.79485
• Sterimol/L: 17.6318

Surface and Volume Properties

• Accessible surface: 682.778
• Positive charged surface: 475.424
• Negative charged surface: 207.354
• Volume: 380
• Hydrophobic surface: 510.44
• Hydrophilic surface: 172.338

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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