ACROSORGANICS-ZINC03869509

MMsINC code: MMs00016144

• Type: Ionized
• Formula: C₂H₉NO₃P+
• SMILES: P(O)(O)(=O)CC[NH3+]
• InChI: InChI=1/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)/p+1

Potential Energy
Epot(MMFF94)=-58.6267 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 126.072 g/mol
• logS: 1.41201
• SlogP: -2.6642
• Reactive groups: 0

Topological Properties

• Globularity: 0.168861
• Sterimol/B1: 2.90598
• Sterimol/B2: 2.9953
• Sterimol/B3: 3.13578
• Sterimol/B4: 3.33301
• Sterimol/L: 9.36751

Surface and Volume Properties

• Accessible surface: 286.906
• Positive charged surface: 205.364
• Negative charged surface: 81.5424
• Volume: 104.25
• Hydrophobic surface: 67.5148
• Hydrophilic surface: 219.3912

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