ANALYTICONDISCOVERY-ZINC04222655

MMsINC code: MMs00031150

• Type: Neutral
• Formula: C₂₄H₂₉NO₄
• SMILES: O(CC(O)=O)c1cc(c2c(CC(CC2)C(C(=O)NCc2ccccc2)C)c1C)C
• InChI: InChI=1/C24H29NO4/c1-15-11-22(29-14-23(26)27)17(3)21-12-19(9-10-20(15)21)16(2)24(28)25-13-18-7-5-4-6-8-18/h4-8,11,16,19H,9-10,12-14H2,1-3H3,(H,25,28)(H,26,27)/t16-,19+/m0/s1

Potential Energy
Epot(MMFF94)=90.494 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 395.499 g/mol
• logS: -5.527
• SlogP: 4.09058
• Reactive groups: 0

Topological Properties

• Globularity: 0.0297649
• Sterimol/B1: 2.19979
• Sterimol/B2: 3.30669
• Sterimol/B3: 3.5693
• Sterimol/B4: 8.8431
• Sterimol/L: 20.9265

Surface and Volume Properties

• Accessible surface: 705.953
• Positive charged surface: 457.222
• Negative charged surface: 248.732
• Volume: 394.75
• Hydrophobic surface: 547.474
• Hydrophilic surface: 158.479

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