IFLAB-ZINC04031852

MMsINC code: MMs02007629

• Type: Neutral
• Formula: C₂₀H₂₅NO₄
• SMILES: O(C)c1ccc(cc1)C(=O)NC(C(O)=O)C12CC3CC(C1)CC(C2)C3
• InChI: InChI=1/C20H25NO4/c1-25-16-4-2-15(3-5-16)18(22)21-17(19(23)24)20-9-12-6-13(10-20)8-14(7-12)11-20/h2-5,12-14,17H,6-11H2,1H3,(H,21,22)(H,23,24)/t12-,13+,14-,17-,20-/m0/s1

Potential Energy
Epot(MMFF94)=96.3076 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 343.423 g/mol
• logS: -5.29495
• SlogP: 3.0946
• Reactive groups: 0

Topological Properties

• Globularity: 0.0933879
• Sterimol/B1: 2.7984
• Sterimol/B2: 3.15396
• Sterimol/B3: 4.32748
• Sterimol/B4: 6.87769
• Sterimol/L: 16.1294

Surface and Volume Properties

• Accessible surface: 572.9
• Positive charged surface: 404.429
• Negative charged surface: 168.471
• Volume: 326.75
• Hydrophobic surface: 461.642
• Hydrophilic surface: 111.258

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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