IBS-ZINC02124280

MMsINC code: MMs01790974

• Type: Neutral
• Formula: C₂₃H₂₇NO₅
• SMILES: O(C(C)C)c1ccc(cc1)\C=C(/NC(=O)c1ccc(OCC(C)C)cc1)\C(O)=O
• InChI: InChI=1/C23H27NO5/c1-15(2)14-28-19-11-7-18(8-12-19)22(25)24-21(23(26)27)13-17-5-9-20(10-6-17)29-16(3)4/h5-13,15-16H,14H2,1-4H3,(H,24,25)(H,26,27)/b21-13+

Potential Energy
Epot(MMFF94)=127.076 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 397.471 g/mol
• logS: -5.35205
• SlogP: 4.3641
• Reactive groups: 0

Topological Properties

• Globularity: 0.0186829
• Sterimol/B1: 2.48757
• Sterimol/B2: 4.22009
• Sterimol/B3: 4.36267
• Sterimol/B4: 4.69324
• Sterimol/L: 23.5077

Surface and Volume Properties

• Accessible surface: 732.566
• Positive charged surface: 458.966
• Negative charged surface: 273.6
• Volume: 392.375
• Hydrophobic surface: 537.496
• Hydrophilic surface: 195.07

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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