CHEMBLOCK-ZINC04482210

MMsINC code: MMs00553683

• Type: Ionized
• Formula: C₈H₁₄O₅P-
• SMILES: P(OCC)(OCC)(=O)C1(CC1)C(=O)[O-]
• InChI: InChI=1/C8H15O5P/c1-3-12-14(11,13-4-2)8(5-6-8)7(9)10/h3-6H2,1-2H3,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=-2.89798 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 221.169 g/mol
• logS: -1.07447
• SlogP: -0.5352
• Reactive groups: 0

Topological Properties

• Globularity: 0.210225
• Sterimol/B1: 3.9738
• Sterimol/B2: 4.13694
• Sterimol/B3: 4.49711
• Sterimol/B4: 5.75998
• Sterimol/L: 10.8542

Surface and Volume Properties

• Accessible surface: 419.196
• Positive charged surface: 265.122
• Negative charged surface: 154.074
• Volume: 197.625
• Hydrophobic surface: 254.525
• Hydrophilic surface: 164.671

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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