IBS-ZINC05180203

MMsINC code: MMs01927929

• Type: Neutral
• Formula: C₂₃H₂₇N₃O₅
• SMILES: OC1=C(C(=O)c2c(C)c([nH]c2C)C(OC)=O)C(N(CCN(C)C)C1=O)c1ccccc1
• InChI: InChI=1/C23H27N3O5/c1-13-16(14(2)24-18(13)23(30)31-5)20(27)17-19(15-9-7-6-8-10-15)26(12-11-25(3)4)22(29)21(17)28/h6-10,19,24,28H,11-12H2,1-5H3/t19-/m0/s1

Potential Energy
Epot(MMFF94)=103.465 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 425.485 g/mol
• logS: -3.21222
• SlogP: 2.65354
• Reactive groups: 1

Topological Properties

• Globularity: 0.0832483
• Sterimol/B1: 3.59321
• Sterimol/B2: 4.44892
• Sterimol/B3: 4.97902
• Sterimol/B4: 6.41992
• Sterimol/L: 19.1185

Surface and Volume Properties

• Accessible surface: 692.636
• Positive charged surface: 490.706
• Negative charged surface: 201.93
• Volume: 407.25
• Hydrophobic surface: 526.516
• Hydrophilic surface: 166.12

Pharmacophoric Properties

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