NCID-ZINC01673624

MMsINC code: MMs02309464

• Type: Ionized
• Formula: C₃H₇O₄P-2
• SMILES: P(OCCC)(=O)([O-])[O-]
• InChI: InChI=1/C3H9O4P/c1-2-3-7-8(4,5)6/h2-3H2,1H3,(H2,4,5,6)/p-2

Potential Energy
Epot(MMFF94)=-8.85621 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 138.059 g/mol
• logS: 0.1524
• SlogP: -1.8285
• Reactive groups: 0

Topological Properties

• Globularity: 0.114002
• Sterimol/B1: 2.41727
• Sterimol/B2: 3.09075
• Sterimol/B3: 3.09079
• Sterimol/B4: 3.21693
• Sterimol/L: 10.2677

Surface and Volume Properties

• Accessible surface: 293.124
• Positive charged surface: 140.534
• Negative charged surface: 152.59
• Volume: 109.5
• Hydrophobic surface: 134.982
• Hydrophilic surface: 158.142

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 3
• 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