IBS-ZINC04980905

MMsINC code: MMs01909961

• Type: Neutral
• Formula: C₂₄H₂₈N₂O₅
• SMILES: O(C)c1cc(ccc1)C1N(CCCN(C)C)C(=O)C(O)=C1C(=O)c1cc(OC)ccc1
• InChI: InChI=1/C24H28N2O5/c1-25(2)12-7-13-26-21(16-8-5-10-18(14-16)30-3)20(23(28)24(26)29)22(27)17-9-6-11-19(15-17)31-4/h5-6,8-11,14-15,21,28H,7,12-13H2,1-4H3/t21-/m1/s1

Potential Energy
Epot(MMFF94)=106.171 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 424.497 g/mol
• logS: -4.06302
• SlogP: 3.3293
• Reactive groups: 1

Topological Properties

• Globularity: 0.100374
• Sterimol/B1: 3.04911
• Sterimol/B2: 5.16065
• Sterimol/B3: 5.4176
• Sterimol/B4: 7.89753
• Sterimol/L: 19.2283

Surface and Volume Properties

• Accessible surface: 707.858
• Positive charged surface: 531.956
• Negative charged surface: 175.902
• Volume: 414.25
• Hydrophobic surface: 576.753
• Hydrophilic surface: 131.105

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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