PUBCHEM-ZINC06712554

MMsINC code: MMs03846961

• Type: Neutral
• Formula: C₂₀H₂₄N₂O₃
• SMILES: O(CC)c1ccc(cc1)C(N1CCCCC1C(O)=O)c1ncccc1
• InChI: InChI=1/C20H24N2O3/c1-2-25-16-11-9-15(10-12-16)19(17-7-3-5-13-21-17)22-14-6-4-8-18(22)20(23)24/h3,5,7,9-13,18-19H,2,4,6,8,14H2,1H3,(H,23,24)/t18-,19+/m1/s1

Potential Energy
Epot(MMFF94)=124.163 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 340.423 g/mol
• logS: -3.04659
• SlogP: 3.6043
• Reactive groups: 0

Topological Properties

• Globularity: 0.143251
• Sterimol/B1: 4.19657
• Sterimol/B2: 4.65031
• Sterimol/B3: 5.58009
• Sterimol/B4: 6.50536
• Sterimol/L: 15.1762

Surface and Volume Properties

• Accessible surface: 596.512
• Positive charged surface: 427.438
• Negative charged surface: 169.074
• Volume: 335.75
• Hydrophobic surface: 501.884
• Hydrophilic surface: 94.628

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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