NCID-ZINC01720921

MMsINC code: MMs02345823

• Type: Ionized
• Formula: C₃H₁₁NO₃P+
• SMILES: P(O)(O)(=O)CC([NH3+])C
• InChI: InChI=1/C3H10NO3P/c1-3(4)2-8(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/p+1/t3-/m0/s1

Potential Energy
Epot(MMFF94)=-72.3487 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 140.099 g/mol
• logS: 1.0848
• SlogP: -2.2757
• Reactive groups: 0

Topological Properties

• Globularity: 0.157628
• Sterimol/B1: 2.80399
• Sterimol/B2: 2.92016
• Sterimol/B3: 3.52661
• Sterimol/B4: 3.8853
• Sterimol/L: 9.63452

Surface and Volume Properties

• Accessible surface: 305.585
• Positive charged surface: 215.659
• Negative charged surface: 89.9266
• Volume: 119.5
• Hydrophobic surface: 105.735
• Hydrophilic surface: 199.85

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1