NCID-ZINC05812539

MMsINC code: MMs02501640

• 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)=189.758 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: 0.196629
• Sterimol/B1: 3.84931
• Sterimol/B2: 5.07826
• Sterimol/B3: 5.50003
• Sterimol/B4: 5.71361
• Sterimol/L: 15.7087

Surface and Volume Properties

• Accessible surface: 588.04
• Positive charged surface: 405.835
• Negative charged surface: 182.205
• Volume: 382.625
• Hydrophobic surface: 378.246
• Hydrophilic surface: 209.794

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