PUBCHEM-ZINC04213829

MMsINC code: MMs03101832

• Type: Neutral
• Formula: C₂₂H₃₁O₈P
• SMILES: P(OCC(=O)C1(O)CCC2C3C(C4(C(=CC(=O)C=C4)C(C3)C)C)C(O)CC12C)(O)(O)=O
• InChI: InChI=1/C22H31O8P/c1-12-8-14-15-5-7-22(26,18(25)11-30-31(27,28)29)21(15,3)10-17(24)19(14)20(2)6-4-13(23)9-16(12)20/h4,6,9,12,14-15,17,19,24,26H,5,7-8,10-11H2,1-3H3,(H2,27,28,29)/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1

Potential Energy
Epot(MMFF94)=106.448 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 454.456 g/mol
• logS: -3.6597
• SlogP: 0.8504
• Reactive groups: 1

Topological Properties

• Globularity: 0.0879553
• Sterimol/B1: 3.09681
• Sterimol/B2: 3.11181
• Sterimol/B3: 4.40963
• Sterimol/B4: 7.28567
• Sterimol/L: 17.9409

Surface and Volume Properties

• Accessible surface: 641.456
• Positive charged surface: 391.01
• Negative charged surface: 250.447
• Volume: 397.5
• Hydrophobic surface: 317.279
• Hydrophilic surface: 324.177

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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