PUBCHEM-ZINC05112775

MMsINC code: MMs03201196

• Type: Neutral
• Formula: C₅H₉O₇P
• SMILES: [PH](O)(=O)CC(O)(CC(O)=O)C(O)=O
• InChI: InChI=1/C5H9O7P/c6-3(7)1-5(10,4(8)9)2-13(11)12/h10,13H,1-2H2,(H,6,7)(H,8,9)(H,11,12)/t5-/m1/s1

Potential Energy
Epot(MMFF94)=1.6435 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 212.094 g/mol
• logS: 0.70597
• SlogP: -2.3264
• Reactive groups: 0

Topological Properties

• Globularity: 0.160257
• Sterimol/B1: 2.53082
• Sterimol/B2: 2.57438
• Sterimol/B3: 3.95958
• Sterimol/B4: 5.01522
• Sterimol/L: 11.9487

Surface and Volume Properties

• Accessible surface: 361.135
• Positive charged surface: 193.467
• Negative charged surface: 167.668
• Volume: 155.125
• Hydrophobic surface: 83.9631
• Hydrophilic surface: 277.1719

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