PUBCHEM-ZINC03943886

MMsINC code: MMs03084934

• Type: Neutral
• Formula: C₂₄H₂₆O₅
• SMILES: Oc1cc2c(cc1/C(/O)=C/C(=O)c1ccc(cc1)C(O)=O)C(CCC2(C)C)(C)C
• InChI: InChI=1/C24H26O5/c1-23(2)9-10-24(3,4)18-12-20(26)16(11-17(18)23)21(27)13-19(25)14-5-7-15(8-6-14)22(28)29/h5-8,11-13,26-27H,9-10H2,1-4H3,(H,28,29)/b21-13-

Potential Energy
Epot(MMFF94)=135.482 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.467 g/mol
• logS: -7.18216
• SlogP: 5.2212
• Reactive groups: 1

Topological Properties

• Globularity: 0.0416655
• Sterimol/B1: 2.08602
• Sterimol/B2: 2.8991
• Sterimol/B3: 5.33146
• Sterimol/B4: 7.7332
• Sterimol/L: 18.5729

Surface and Volume Properties

• Accessible surface: 642.273
• Positive charged surface: 387.767
• Negative charged surface: 254.506
• Volume: 377.125
• Hydrophobic surface: 381.427
• Hydrophilic surface: 260.846

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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