CHEMBLOCK-ZINC04687183

MMsINC code: MMs00569192

• Type: Neutral
• Formula: C₂₄H₂₅NO₄
• SMILES: OC1(CCCCC1)C#Cc1ccc(cc1)C(=O)NC(Cc1ccccc1)C(O)=O
• InChI: InChI=1/C24H25NO4/c26-22(25-21(23(27)28)17-19-7-3-1-4-8-19)20-11-9-18(10-12-20)13-16-24(29)14-5-2-6-15-24/h1,3-4,7-12,21,29H,2,5-6,14-15,17H2,(H,25,26)(H,27,28)/t21-/m1/s1

Potential Energy
Epot(MMFF94)=76.3464 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 391.467 g/mol
• logS: -5.52662
• SlogP: 3.15898
• Reactive groups: 0

Topological Properties

• Globularity: 0.0701848
• Sterimol/B1: 2.50746
• Sterimol/B2: 4.06917
• Sterimol/B3: 4.48966
• Sterimol/B4: 9.18979
• Sterimol/L: 17.6894

Surface and Volume Properties

• Accessible surface: 695.222
• Positive charged surface: 417.926
• Negative charged surface: 277.296
• Volume: 387.25
• Hydrophobic surface: 531.657
• Hydrophilic surface: 163.565

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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