ENAMINE-ZINC03508665

MMsINC code: MMs01481396

• Type: Neutral
• Formula: C₂₁H₂₄N₂O₅
• SMILES: O=C1N(CC=C)C(=O)c2c1cc(cc2)C(OCC(=O)NC1CCC(CC1)C)=O
• InChI: InChI=1/C21H24N2O5/c1-3-10-23-19(25)16-9-6-14(11-17(16)20(23)26)21(27)28-12-18(24)22-15-7-4-13(2)5-8-15/h3,6,9,11,13,15H,1,4-5,7-8,10,12H2,2H3,(H,22,24)/t13-,15+

Potential Energy
Epot(MMFF94)=54.7528 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 384.432 g/mol
• logS: -4.97162
• SlogP: 2.3203
• Reactive groups: 0

Topological Properties

• Globularity: 0.0285507
• Sterimol/B1: 2.62856
• Sterimol/B2: 2.86444
• Sterimol/B3: 5.00335
• Sterimol/B4: 5.65272
• Sterimol/L: 22.0442

Surface and Volume Properties

• Accessible surface: 677.059
• Positive charged surface: 432.527
• Negative charged surface: 244.532
• Volume: 366
• Hydrophobic surface: 447.386
• Hydrophilic surface: 229.673

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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