CHEMBLOCK-ZINC04581079

MMsINC code: MMs00559449

• Type: Neutral
• Formula: C₂₃H₃₁NO₄
• SMILES: O(C(C)C)c1ccc(cc1)C(NC(=O)C12CC3CC(C1)CC(C2)C3)CC(O)=O
• InChI: InChI=1/C23H31NO4/c1-14(2)28-19-5-3-18(4-6-19)20(10-21(25)26)24-22(27)23-11-15-7-16(12-23)9-17(8-15)13-23/h3-6,14-17,20H,7-13H2,1-2H3,(H,24,27)(H,25,26)/t15-,16+,17-,20-,23-/m0/s1

Potential Energy
Epot(MMFF94)=71.4847 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 385.504 g/mol
• logS: -5.51144
• SlogP: 4.4177
• Reactive groups: 0

Topological Properties

• Globularity: 0.0640189
• Sterimol/B1: 3.7854
• Sterimol/B2: 3.9909
• Sterimol/B3: 4.79704
• Sterimol/B4: 6.66245
• Sterimol/L: 17.7292

Surface and Volume Properties

• Accessible surface: 651.842
• Positive charged surface: 459.346
• Negative charged surface: 192.497
• Volume: 380.875
• Hydrophobic surface: 500.593
• Hydrophilic surface: 151.249

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