NCID-ZINC01559411

MMsINC code: MMs02222191

• Type: Ionized
• Formula: C₄H₈O₄P-
• SMILES: P1(OCCCCO1)(=O)[O-]
• InChI: InChI=1/C4H9O4P/c5-9(6)7-3-1-2-4-8-9/h1-4H2,(H,5,6)/p-1

Potential Energy
Epot(MMFF94)=-15.8726 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 151.078 g/mol
• logS: -0.14466
• SlogP: -0.7884
• Reactive groups: 0

Topological Properties

• Globularity: 0.311198
• Sterimol/B1: 2.92125
• Sterimol/B2: 2.9388
• Sterimol/B3: 3.30088
• Sterimol/B4: 4.8817
• Sterimol/L: 8.88591

Surface and Volume Properties

• Accessible surface: 285.336
• Positive charged surface: 177.493
• Negative charged surface: 107.843
• Volume: 118.5
• Hydrophobic surface: 180.804
• Hydrophilic surface: 104.532

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• 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