PUBCHEM-ZINC02047686

MMsINC code: MMs02865511

• Type: Neutral
• Formula: C₂₄H₂₇NO₅
• SMILES: O(Cc1c(cccc1C)C)c1cc2cc(n(c2cc1)CCCCCC(O)=O)C(O)=O
• InChI: InChI=1/C24H27NO5/c1-16-7-6-8-17(2)20(16)15-30-19-10-11-21-18(13-19)14-22(24(28)29)25(21)12-5-3-4-9-23(26)27/h6-8,10-11,13-14H,3-5,9,12,15H2,1-2H3,(H,26,27)(H,28,29)

Potential Energy
Epot(MMFF94)=65.8026 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 409.482 g/mol
• logS: -4.9403
• SlogP: 5.71314
• Reactive groups: 0

Topological Properties

• Globularity: 0.0571067
• Sterimol/B1: 2.31901
• Sterimol/B2: 3.26652
• Sterimol/B3: 6.25584
• Sterimol/B4: 8.71514
• Sterimol/L: 21.0691

Surface and Volume Properties

• Accessible surface: 726.357
• Positive charged surface: 443.156
• Negative charged surface: 277.955
• Volume: 401.875
• Hydrophobic surface: 531.782
• Hydrophilic surface: 194.575

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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