PUBCHEM-ZINC05976360

MMsINC code: MMs03471833

• Type: Neutral
• Formula: C₂₀H₂₅NO₄
• SMILES: O(C(=O)C)C1CC2(C(C3C1c1c(cc(O)cc1)CC3)CC=C2NO)C
• InChI: InChI=1/C20H25NO4/c1-11(22)25-17-10-20(2)16(7-8-18(20)21-24)15-5-3-12-9-13(23)4-6-14(12)19(15)17/h4,6,8-9,15-17,19,21,23-24H,3,5,7,10H2,1-2H3/t15-,16+,17+,19+,20-/m1/s1

Potential Energy
Epot(MMFF94)=118.903 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 343.423 g/mol
• logS: -2.91899
• SlogP: 3.26247
• Reactive groups: 0

Topological Properties

• Globularity: 0.11872
• Sterimol/B1: 2.39894
• Sterimol/B2: 3.09016
• Sterimol/B3: 4.31981
• Sterimol/B4: 9.60382
• Sterimol/L: 15.8808

Surface and Volume Properties

• Accessible surface: 560.806
• Positive charged surface: 364.663
• Negative charged surface: 196.143
• Volume: 329.25
• Hydrophobic surface: 370.306
• Hydrophilic surface: 190.5

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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