PUBCHEM-ZINC06067181

MMsINC code: MMs03520116

• Type: Neutral
• Formula: C₆H₁₃O₇P
• SMILES: P(O)(O)(=O)C(C(O)(CCO)C)C(O)=O
• InChI: InChI=1/C6H13O7P/c1-6(10,2-3-7)4(5(8)9)14(11,12)13/h4,7,10H,2-3H2,1H3,(H,8,9)(H2,11,12,13)/t4-,6+/m1/s1

Potential Energy
Epot(MMFF94)=-12.8572 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 228.137 g/mol
• logS: 0.95924
• SlogP: -2.3195
• Reactive groups: 0

Topological Properties

• Globularity: 0.460967
• Sterimol/B1: 2.38571
• Sterimol/B2: 3.06647
• Sterimol/B3: 5.15318
• Sterimol/B4: 5.20877
• Sterimol/L: 10.5408

Surface and Volume Properties

• Accessible surface: 372.527
• Positive charged surface: 221.655
• Negative charged surface: 150.872
• Volume: 175.75
• Hydrophobic surface: 98.7892
• Hydrophilic surface: 273.7378

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• 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