ACROSORGANICS-ZINC01720869

MMsINC code: MMs00011653

• Type: Ionized
• Formula: C₃H₁₁NO₃P+
• SMILES: P(O)(O)(=O)CCC[NH3+]
• InChI: InChI=1/C3H10NO3P/c4-2-1-3-8(5,6)7/h1-4H2,(H2,5,6,7)/p+1

Potential Energy
Epot(MMFF94)=-53.2325 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 140.099 g/mol
• logS: 1.21024
• SlogP: -2.2741
• Reactive groups: 0

Topological Properties

• Globularity: 0.124136
• Sterimol/B1: 3.11433
• Sterimol/B2: 3.1189
• Sterimol/B3: 3.26972
• Sterimol/B4: 3.53663
• Sterimol/L: 10.7514

Surface and Volume Properties

• Accessible surface: 317.266
• Positive charged surface: 231.947
• Negative charged surface: 85.3191
• Volume: 123.375
• Hydrophobic surface: 95.3279
• Hydrophilic surface: 221.9381

Pharmacophoric Properties

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