PUBCHEM-ZINC05834625

MMsINC code: MMs03407313

• Type: Neutral
• Formula: C₂₄H₃₅NO₅
• SMILES: OC1(CCC2C3C(C4(C(=CC(=O)C=C4)CC3)C)C(O)CC12C)C(O)C(=O)NCCC
• InChI: InChI=1/C24H35NO5/c1-4-11-25-21(29)20(28)24(30)10-8-17-16-6-5-14-12-15(26)7-9-22(14,2)19(16)18(27)13-23(17,24)3/h7,9,12,16-20,27-28,30H,4-6,8,10-11,13H2,1-3H3,(H,25,29)/t16-,17-,18-,19+,20+,22-,23-,24-/m0/s1

Potential Energy
Epot(MMFF94)=179.295 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 417.546 g/mol
• logS: -3.7271
• SlogP: 1.8833
• Reactive groups: 1

Topological Properties

• Globularity: 0.0619387
• Sterimol/B1: 2.86387
• Sterimol/B2: 4.06999
• Sterimol/B3: 4.17041
• Sterimol/B4: 5.36053
• Sterimol/L: 20.178

Surface and Volume Properties

• Accessible surface: 635.536
• Positive charged surface: 440.657
• Negative charged surface: 194.878
• Volume: 403.375
• Hydrophobic surface: 434.29
• Hydrophilic surface: 201.246

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