CHEMDIV-ZINC05065053

MMsINC code: MMs00986168

• Type: Neutral
• Formula: C₂₃H₂₃NO₄
• SMILES: O(C(=O)c1ccc(cc1)C1Nc2c(C3C1C1CC3CC1)cccc2C(O)=O)C
• InChI: InChI=1/C23H23NO4/c1-28-23(27)13-7-5-12(6-8-13)20-19-15-10-9-14(11-15)18(19)16-3-2-4-17(22(25)26)21(16)24-20/h2-8,14-15,18-20,24H,9-11H2,1H3,(H,25,26)/t14-,15+,18+,19+,20-/m0/s1

Potential Energy
Epot(MMFF94)=182.965 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 377.44 g/mol
• logS: -5.74458
• SlogP: 4.5634
• Reactive groups: 0

Topological Properties

• Globularity: 0.19373
• Sterimol/B1: 3.3559
• Sterimol/B2: 4.52772
• Sterimol/B3: 5.68024
• Sterimol/B4: 6.25551
• Sterimol/L: 15.3602

Surface and Volume Properties

• Accessible surface: 594.426
• Positive charged surface: 411.347
• Negative charged surface: 183.079
• Volume: 354.625
• Hydrophobic surface: 465.068
• Hydrophilic surface: 129.358

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: 0