PUBCHEM-ZINC03096046

MMsINC code: MMs02992951

• Type: Ionized
• Formula: C₉H₁₉NO₅P-
• SMILES: P(OCC)(OCC)(=O)CN(CCC(=O)[O-])C
• InChI: InChI=1/C9H20NO5P/c1-4-14-16(13,15-5-2)8-10(3)7-6-9(11)12/h4-8H2,1-3H3,(H,11,12)/p-1

Potential Energy
Epot(MMFF94)=24.6961 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 252.227 g/mol
• logS: -0.0074
• SlogP: -0.7884
• Reactive groups: 0

Topological Properties

• Globularity: 0.101225
• Sterimol/B1: 2.33879
• Sterimol/B2: 3.72377
• Sterimol/B3: 3.78506
• Sterimol/B4: 7.77305
• Sterimol/L: 15.1113

Surface and Volume Properties

• Accessible surface: 491.476
• Positive charged surface: 337.084
• Negative charged surface: 154.391
• Volume: 234.5
• Hydrophobic surface: 312.63
• Hydrophilic surface: 178.846

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 4
• 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