ENAMINE-ZINC04258297

MMsINC code: MMs01537504

• Type: Neutral
• Formula: C₂₅H₂₇NO₄
• SMILES: O(CC(=O)Nc1cc(ccc1)C(O)=O)c1ccc(cc1)C12CC3CC(C1)CC(C2)C3
• InChI: InChI=1/C25H27NO4/c27-23(26-21-3-1-2-19(11-21)24(28)29)15-30-22-6-4-20(5-7-22)25-12-16-8-17(13-25)10-18(9-16)14-25/h1-7,11,16-18H,8-10,12-15H2,(H,26,27)(H,28,29)/t16-,17+,18-,25-

Potential Energy
Epot(MMFF94)=119.606 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 405.494 g/mol
• logS: -8.20587
• SlogP: 4.8701
• Reactive groups: 0

Topological Properties

• Globularity: 0.0291118
• Sterimol/B1: 2.78413
• Sterimol/B2: 3.41813
• Sterimol/B3: 4.42252
• Sterimol/B4: 6.27858
• Sterimol/L: 20.7231

Surface and Volume Properties

• Accessible surface: 674.807
• Positive charged surface: 451.721
• Negative charged surface: 223.085
• Volume: 388
• Hydrophobic surface: 523.9
• Hydrophilic surface: 150.907

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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: 0