PUBCHEM-ZINC03943886

MMsINC code: MMs03084941

• Type: Ionized
• Formula: C₂₄H₂₅O₅-
• SMILES: Oc1cc2c(cc1C(=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/h5-8,11-13,25-26H,9-10H2,1-4H3,(H,28,29)/p-1/b19-13-

Potential Energy
Epot(MMFF94)=97.093 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 393.459 g/mol
• logS: -7.44261
• SlogP: 3.8865
• Reactive groups: 1

Topological Properties

• Globularity: 0.0565489
• Sterimol/B1: 2.2212
• Sterimol/B2: 2.81984
• Sterimol/B3: 5.29301
• Sterimol/B4: 7.92239
• Sterimol/L: 18.41

Surface and Volume Properties

• Accessible surface: 646.225
• Positive charged surface: 371.631
• Negative charged surface: 274.594
• Volume: 384.5
• Hydrophobic surface: 398.971
• Hydrophilic surface: 247.254

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1