ACROSORGANICS-ZINC01561171

MMsINC code: MMs00009227

• Type: Ionized
• Formula: C₆H₁₂O₅P-
• SMILES: P(OCC)(OCC)(=O)CC(=O)[O-]
• InChI: InChI=1/C6H13O5P/c1-3-10-12(9,11-4-2)5-6(7)8/h3-5H2,1-2H3,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=-29.0341 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 195.131 g/mol
• logS: -0.52209
• SlogP: -1.0678
• Reactive groups: 0

Topological Properties

• Globularity: 0.127734
• Sterimol/B1: 2.31032
• Sterimol/B2: 2.57864
• Sterimol/B3: 4.20487
• Sterimol/B4: 6.99929
• Sterimol/L: 10.8753

Surface and Volume Properties

• Accessible surface: 389.567
• Positive charged surface: 245.145
• Negative charged surface: 144.422
• Volume: 169
• Hydrophobic surface: 228.262
• Hydrophilic surface: 161.305

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• 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