ANALYTICONDISCOVERY-ZINC04222649

MMsINC code: MMs00031138

• Type: Neutral
• Formula: C₂₃H₂₇NO₄
• SMILES: O(CC(O)=O)c1cc(c2c(CC(CC2)C(C(=O)Nc2ccccc2)C)c1C)C
• InChI: InChI=1/C23H27NO4/c1-14-11-21(28-13-22(25)26)16(3)20-12-17(9-10-19(14)20)15(2)23(27)24-18-7-5-4-6-8-18/h4-8,11,15,17H,9-10,12-13H2,1-3H3,(H,24,27)(H,25,26)/t15-,17+/m0/s1

Potential Energy
Epot(MMFF94)=110.133 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 381.472 g/mol
• logS: -5.58296
• SlogP: 4.14648
• Reactive groups: 0

Topological Properties

• Globularity: 0.0477608
• Sterimol/B1: 2.64077
• Sterimol/B2: 3.24464
• Sterimol/B3: 3.94897
• Sterimol/B4: 8.81607
• Sterimol/L: 18.0061

Surface and Volume Properties

• Accessible surface: 671.053
• Positive charged surface: 428.609
• Negative charged surface: 242.443
• Volume: 378.75
• Hydrophobic surface: 522.498
• Hydrophilic surface: 148.555

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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