PHARMEK-ZINC01740734

MMsINC code: MMs02621495

• Type: Ionized
• Formula: C₂₂H₂₈FO₈P-2
• SMILES: P(OCC(=O)C1(O)C2(CC(O)C3(F)C(C2CC1C)CCC1=CC(=O)C=CC13C)C)(=O)([O-])[O-]
• InChI: InChI=1/C22H30FO8P/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30)/p-2/t12-,15+,16+,17-,19-,20-,21+,22+/m0/s1

Potential Energy
Epot(MMFF94)=89.1461 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 470.43 g/mol
• logS: -3.10975
• SlogP: 0.0984
• Reactive groups: 1

Topological Properties

• Globularity: 0.301689
• Sterimol/B1: 2.73581
• Sterimol/B2: 3.16042
• Sterimol/B3: 6.11742
• Sterimol/B4: 9.32733
• Sterimol/L: 12.6999

Surface and Volume Properties

• Accessible surface: 594.991
• Positive charged surface: 325.586
• Negative charged surface: 269.404
• Volume: 399
• Hydrophobic surface: 330.912
• Hydrophilic surface: 264.079

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 3
• 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