PUBCHEM-ZINC04666873

MMsINC code: MMs03150327

• Type: Neutral
• Formula: C₂₄H₂₈O₆
• SMILES: OC=1CC(CC(=O)C=1C(C1C(=O)CC(CC1=O)(C)C)c1ccc(cc1)C(O)=O)(C)C
• InChI: InChI=1/C24H28O6/c1-23(2)9-15(25)20(16(26)10-23)19(13-5-7-14(8-6-13)22(29)30)21-17(27)11-24(3,4)12-18(21)28/h5-8,19-20,27H,9-12H2,1-4H3,(H,29,30)/t19-/m0/s1

Potential Energy
Epot(MMFF94)=120.913 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.482 g/mol
• logS: -4.49367
• SlogP: 4.244
• Reactive groups: 1

Topological Properties

• Globularity: 0.193525
• Sterimol/B1: 2.10051
• Sterimol/B2: 3.16342
• Sterimol/B3: 4.68939
• Sterimol/B4: 11.3454
• Sterimol/L: 14.777

Surface and Volume Properties

• Accessible surface: 630.606
• Positive charged surface: 392.881
• Negative charged surface: 237.724
• Volume: 387
• Hydrophobic surface: 404.759
• Hydrophilic surface: 225.847

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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