ENAMINE-ZINC04547055

MMsINC code: MMs01546522

• Type: Neutral
• Formula: C₂₅H₃₀N₂O₄
• SMILES: O(C(=O)CNC(=O)C12CC3CC(C1)CC(C2)C3)CC(=O)c1c2c([nH]c1)c(ccc2)CC
• InChI: InChI=1/C25H30N2O4/c1-2-18-4-3-5-19-20(12-26-23(18)19)21(28)14-31-22(29)13-27-24(30)25-9-15-6-16(10-25)8-17(7-15)11-25/h3-5,12,15-17,26H,2,6-11,13-14H2,1H3,(H,27,30)/t15-,16+,17-,25-

Potential Energy
Epot(MMFF94)=86.0578 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.525 g/mol
• logS: -6.63399
• SlogP: 3.78877
• Reactive groups: 1

Topological Properties

• Globularity: 0.0230017
• Sterimol/B1: 2.37156
• Sterimol/B2: 2.82101
• Sterimol/B3: 4.68483
• Sterimol/B4: 6.63183
• Sterimol/L: 21.7313

Surface and Volume Properties

• Accessible surface: 722.311
• Positive charged surface: 485.935
• Negative charged surface: 230.415
• Volume: 408.125
• Hydrophobic surface: 556.242
• Hydrophilic surface: 166.069

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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