PUBCHEM-ZINC06468893

MMsINC code: MMs03750481

• 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)=-22.6871 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: 0.110923
• Sterimol/B1: 2.66485
• Sterimol/B2: 3.48901
• Sterimol/B3: 3.86822
• Sterimol/B4: 4.62466
• Sterimol/L: 13.022

Surface and Volume Properties

• Accessible surface: 402.119
• Positive charged surface: 202.236
• Negative charged surface: 199.883
• Volume: 187
• Hydrophobic surface: 122.194
• Hydrophilic surface: 279.925

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