AURORAFEINCHEMIE-ZINC01632456

MMsINC code: MMs00448667

• Type: Ionized
• Formula: C₈H₁₈O₂P-
• SMILES: P(=O)([O-])(CCCC)CCCC
• InChI: InChI=1/C8H19O2P/c1-3-5-7-11(9,10)8-6-4-2/h3-8H2,1-2H3,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=-5.51281 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 177.204 g/mol
• logS: -1.17156
• SlogP: 1.1548
• Reactive groups: 0

Topological Properties

• Globularity: 0.040834
• Sterimol/B1: 2.8387
• Sterimol/B2: 3.13127
• Sterimol/B3: 3.13854
• Sterimol/B4: 3.29739
• Sterimol/L: 15.1072

Surface and Volume Properties

• Accessible surface: 421.288
• Positive charged surface: 293.995
• Negative charged surface: 127.293
• Volume: 188.625
• Hydrophobic surface: 313.667
• Hydrophilic surface: 107.621

Pharmacophoric Properties

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