PUBCHEM-ZINC06282285

MMsINC code: MMs03657966

• Type: Neutral
• Formula: C₂₃H₂₄N₂O₅
• SMILES: O=C1N(Cc2ccccc2)C(=O)C2C1C(NC2(C(O)=O)CO)c1cc(ccc1C)C
• InChI: InChI=1/C23H24N2O5/c1-13-8-9-14(2)16(10-13)19-17-18(23(12-26,24-19)22(29)30)21(28)25(20(17)27)11-15-6-4-3-5-7-15/h3-10,17-19,24,26H,11-12H2,1-2H3,(H,29,30)/t17-,18-,19-,23-/m0/s1

Potential Energy
Epot(MMFF94)=95.9903 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.454 g/mol
• logS: -3.89895
• SlogP: 1.92674
• Reactive groups: 0

Topological Properties

• Globularity: 0.307244
• Sterimol/B1: 2.01104
• Sterimol/B2: 2.95097
• Sterimol/B3: 7.53112
• Sterimol/B4: 9.22694
• Sterimol/L: 13.3184

Surface and Volume Properties

• Accessible surface: 634.393
• Positive charged surface: 387.509
• Negative charged surface: 246.884
• Volume: 378.125
• Hydrophobic surface: 477.318
• Hydrophilic surface: 157.075

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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