PUBCHEM-ZINC02047801

MMsINC code: MMs02865580

• Type: Ionized
• Formula: C₇H₁₂NO₆P-2
• SMILES: P(=O)([O-])(C([NH3+])CC(=O)[O-])CC(C(=O)[O-])C
• InChI: InChI=1/C7H14NO6P/c1-4(7(11)12)3-15(13,14)5(8)2-6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)(H,11,12)(H,13,14)/p-2/t4-,5-/m1/s1

Potential Energy
Epot(MMFF94)=-23.8621 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 237.148 g/mol
• logS: 0.89095
• SlogP: -5.3514
• Reactive groups: 0

Topological Properties

• Globularity: 0.117727
• Sterimol/B1: 2.364
• Sterimol/B2: 3.04222
• Sterimol/B3: 4.44492
• Sterimol/B4: 4.64076
• Sterimol/L: 13.0186

Surface and Volume Properties

• Accessible surface: 404.208
• Positive charged surface: 202.19
• Negative charged surface: 202.018
• Volume: 189.25
• Hydrophobic surface: 126.691
• Hydrophilic surface: 277.517

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 6
• Basic groups: 1
• Chiral centers: 2

Drug- and Lead-like Properties

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