PUBCHEM-ZINC03205186

MMsINC code: MMs03007731

• Type: Ionized
• Formula: C₈H₁₆O₃P-
• SMILES: P(=O)(CCC)(CCC)CC(=O)[O-]
• InChI: InChI=1/C8H17O3P/c1-3-5-12(11,6-4-2)7-8(9)10/h3-7H2,1-2H3,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=-10.7196 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 191.187 g/mol
• logS: -0.41651
• SlogP: -0.1508
• Reactive groups: 0

Topological Properties

• Globularity: 0.159888
• Sterimol/B1: 2.1363
• Sterimol/B2: 2.78164
• Sterimol/B3: 3.93192
• Sterimol/B4: 8.05199
• Sterimol/L: 10.9099

Surface and Volume Properties

• Accessible surface: 400.639
• Positive charged surface: 245.065
• Negative charged surface: 155.574
• Volume: 190.125
• Hydrophobic surface: 240.262
• Hydrophilic surface: 160.377

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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