PUBCHEM-ZINC06067759

MMsINC code: MMs03520710

• Type: Neutral
• Formula: C₂₂H₂₆O₇
• SMILES: O(C(=O)CCC(O)=O)C1CC2C3CC(O)C(=O)C3(CCC2c2c1cc(O)cc2)C
• InChI: InChI=1/C22H26O7/c1-22-7-6-13-12-3-2-11(23)8-15(12)18(29-20(27)5-4-19(25)26)9-14(13)16(22)10-17(24)21(22)28/h2-3,8,13-14,16-18,23-24H,4-7,9-10H2,1H3,(H,25,26)/t13-,14-,16+,17-,18+,22+/m1/s1

Potential Energy
Epot(MMFF94)=107.772 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.443 g/mol
• logS: -3.19415
• SlogP: 2.7903
• Reactive groups: 1

Topological Properties

• Globularity: 0.0568388
• Sterimol/B1: 1.97145
• Sterimol/B2: 4.90526
• Sterimol/B3: 4.98621
• Sterimol/B4: 6.58476
• Sterimol/L: 18.1939

Surface and Volume Properties

• Accessible surface: 628.852
• Positive charged surface: 403.654
• Negative charged surface: 225.198
• Volume: 363.5
• Hydrophobic surface: 352.287
• Hydrophilic surface: 276.565

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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