PUBCHEM-ZINC03000102

MMsINC code: MMs02977971

• Type: Neutral
• Formula: C₂₂H₂₄N₂O₄
• SMILES: O(C)c1ccc(cc1)\C=C(/NC(=O)\C=C\c1ccccc1)\C(=O)NCCCO
• InChI: InChI=1/C22H24N2O4/c1-28-19-11-8-18(9-12-19)16-20(22(27)23-14-5-15-25)24-21(26)13-10-17-6-3-2-4-7-17/h2-4,6-13,16,25H,5,14-15H2,1H3,(H,23,27)(H,24,26)/b13-10+,20-16-

Potential Energy
Epot(MMFF94)=123.365 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.444 g/mol
• logS: -4.59828
• SlogP: 2.3643
• Reactive groups: 0

Topological Properties

• Globularity: 0.0367897
• Sterimol/B1: 2.34889
• Sterimol/B2: 2.60922
• Sterimol/B3: 4.18057
• Sterimol/B4: 11.3543
• Sterimol/L: 19.4254

Surface and Volume Properties

• Accessible surface: 711.299
• Positive charged surface: 449.409
• Negative charged surface: 261.889
• Volume: 374.75
• Hydrophobic surface: 575.901
• Hydrophilic surface: 135.398

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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