MICROSOURCE-ZINC03977958

MMsINC code: MMs02188580

• Type: Neutral
• Formula: C₂₁H₃₁O₈P
• SMILES: P(OCC(=O)C1(O)CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC12C)(O)(O)=O
• InChI: InChI=1/C21H31O8P/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H2,26,27,28)/t14-,15+,16-,18+,19-,20+,21-/m0/s1

Potential Energy
Epot(MMFF94)=69.8421 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 442.445 g/mol
• logS: -2.72235
• SlogP: 0.8284
• Reactive groups: 1

Topological Properties

• Globularity: 0.109811
• Sterimol/B1: 2.27723
• Sterimol/B2: 2.98046
• Sterimol/B3: 5.89312
• Sterimol/B4: 6.2785
• Sterimol/L: 17.9951

Surface and Volume Properties

• Accessible surface: 627.054
• Positive charged surface: 392.796
• Negative charged surface: 234.259
• Volume: 387.75
• Hydrophobic surface: 332.412
• Hydrophilic surface: 294.642

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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