PUBCHEM-ZINC05807751

MMsINC code: MMs03393882

• Type: Neutral
• Formula: C₂₃H₃₃NO₅
• SMILES: OC1(CCC2C3C(C4(C(=CC(=O)C=C4)CC3)C)C(O)CC12C)C(O)C(=O)NCC
• InChI: InChI=1/C23H33NO5/c1-4-24-20(28)19(27)23(29)10-8-16-15-6-5-13-11-14(25)7-9-21(13,2)18(15)17(26)12-22(16,23)3/h7,9,11,15-19,26-27,29H,4-6,8,10,12H2,1-3H3,(H,24,28)/t15-,16-,17-,18-,19+,21-,22-,23+/m0/s1

Potential Energy
Epot(MMFF94)=247.188 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 403.519 g/mol
• logS: -3.52533
• SlogP: 1.4932
• Reactive groups: 1

Topological Properties

• Globularity: 0.206928
• Sterimol/B1: 3.85645
• Sterimol/B2: 4.92026
• Sterimol/B3: 5.08496
• Sterimol/B4: 5.19386
• Sterimol/L: 15.7337

Surface and Volume Properties

• Accessible surface: 581.238
• Positive charged surface: 392.354
• Negative charged surface: 188.884
• Volume: 383.125
• Hydrophobic surface: 382.903
• Hydrophilic surface: 198.335

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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