IBS-ZINC05050105

MMsINC code: MMs01918200

• Type: Neutral
• Formula: C₂₃H₂₆N₂O₅
• SMILES: O(C)c1cc(ccc1)C1N(CCN(C)C)C(=O)C(O)=C1C(=O)c1cc(OC)ccc1
• InChI: InChI=1/C23H26N2O5/c1-24(2)11-12-25-20(15-7-5-9-17(13-15)29-3)19(22(27)23(25)28)21(26)16-8-6-10-18(14-16)30-4/h5-10,13-14,20,27H,11-12H2,1-4H3/t20-/m1/s1

Potential Energy
Epot(MMFF94)=113.812 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.47 g/mol
• logS: -3.86125
• SlogP: 2.9392
• Reactive groups: 1

Topological Properties

• Globularity: 0.134634
• Sterimol/B1: 2.14957
• Sterimol/B2: 5.53006
• Sterimol/B3: 6.60809
• Sterimol/B4: 7.55079
• Sterimol/L: 18.1101

Surface and Volume Properties

• Accessible surface: 682.388
• Positive charged surface: 508.549
• Negative charged surface: 173.839
• Volume: 400.75
• Hydrophobic surface: 552.531
• Hydrophilic surface: 129.857

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