PUBCHEM-ZINC05113880

MMsINC code: MMs03201978

• Type: Ionized
• Formula: C₅H₁₀NO₆P-2
• SMILES: P(OCCCC([NH3+])C(=O)[O-])(=O)([O-])[O-]
• InChI: InChI=1/C5H12NO6P/c6-4(5(7)8)2-1-3-12-13(9,10)11/h4H,1-3,6H2,(H,7,8)(H2,9,10,11)/p-2/t4-/m0/s1

Potential Energy
Epot(MMFF94)=-9.59648 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 211.11 g/mol
• logS: 0.35458
• SlogP: -5.0979
• Reactive groups: 0

Topological Properties

• Globularity: 0.0707316
• Sterimol/B1: 2.62348
• Sterimol/B2: 3.19219
• Sterimol/B3: 3.6557
• Sterimol/B4: 4.03992
• Sterimol/L: 12.9056

Surface and Volume Properties

• Accessible surface: 385.542
• Positive charged surface: 188.474
• Negative charged surface: 197.068
• Volume: 161.875
• Hydrophobic surface: 107.063
• Hydrophilic surface: 278.479

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 5
• 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