PUBCHEM-ZINC05508960

MMsINC code: MMs03291085

• Type: Neutral
• Formula: C₂₃H₂₉N₃O₅
• SMILES: O(C)c1cc(ccc1OC)C(=O)NCCCCCC(=O)N\N=C\c1cccc(C)c1O
• InChI: InChI=1/C23H29N3O5/c1-16-8-7-9-18(22(16)28)15-25-26-21(27)10-5-4-6-13-24-23(29)17-11-12-19(30-2)20(14-17)31-3/h7-9,11-12,14-15,28H,4-6,10,13H2,1-3H3,(H,24,29)(H,26,27)/b25-15+

Potential Energy
Epot(MMFF94)=120.68 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 427.501 g/mol
• logS: -4.09723
• SlogP: 3.15832
• Reactive groups: 0

Topological Properties

• Globularity: 0.00432422
• Sterimol/B1: 2.34874
• Sterimol/B2: 2.5099
• Sterimol/B3: 2.58207
• Sterimol/B4: 7.22538
• Sterimol/L: 25.7495

Surface and Volume Properties

• Accessible surface: 796.695
• Positive charged surface: 586.778
• Negative charged surface: 209.917
• Volume: 419.375
• Hydrophobic surface: 635.183
• Hydrophilic surface: 161.512

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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