PUBCHEM-ZINC06077315

MMsINC code: MMs03529959

• Type: Neutral
• Formula: C₂₉H₃₄N₂O₄
• SMILES: O(C)c1ccc(cc1)C1CC(=O)C2=C(N=C(C)C(C(OC(C)C)=O)C2c2ccc(N(C)C)cc2)C1
• InChI: InChI=1/C29H34N2O4/c1-17(2)35-29(33)26-18(3)30-24-15-21(19-9-13-23(34-6)14-10-19)16-25(32)28(24)27(26)20-7-11-22(12-8-20)31(4)5/h7-14,17,21,26-27H,15-16H2,1-6H3/t21-,26+,27-/m1/s1

Potential Energy
Epot(MMFF94)=123.46 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 474.601 g/mol
• logS: -5.20257
• SlogP: 5.2879
• Reactive groups: 1

Topological Properties

• Globularity: 0.109146
• Sterimol/B1: 2.30677
• Sterimol/B2: 6.97183
• Sterimol/B3: 7.26534
• Sterimol/B4: 8.53973
• Sterimol/L: 19.4719

Surface and Volume Properties

• Accessible surface: 798.691
• Positive charged surface: 577.192
• Negative charged surface: 221.499
• Volume: 473
• Hydrophobic surface: 692.518
• Hydrophilic surface: 106.173

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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