NCID-ZINC04792490

MMsINC code: MMs02406819

• Type: Neutral
• Formula: C₅H₁₃O₄P
• SMILES: P(OCCCCC)(O)(O)=O
• InChI: InChI=1/C5H13O4P/c1-2-3-4-5-9-10(6,7)8/h2-5H2,1H3,(H2,6,7,8)

Potential Energy
Epot(MMFF94)=-72.015 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 168.129 g/mol
• logS: -0.735
• SlogP: 0.2157
• Reactive groups: 0

Topological Properties

• Globularity: 0.0660098
• Sterimol/B1: 2.89903
• Sterimol/B2: 3.02189
• Sterimol/B3: 3.29262
• Sterimol/B4: 3.42983
• Sterimol/L: 13.3134

Surface and Volume Properties

• Accessible surface: 372.705
• Positive charged surface: 247.16
• Negative charged surface: 125.545
• Volume: 151.125
• Hydrophobic surface: 195.028
• Hydrophilic surface: 177.677

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• 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