VITASM-ZINC03173043

MMsINC code: MMs03951929

• Type: Ionized
• Formula: C₈H₁₆NO₄P-2
• SMILES: P(=O)([O-])(CCC(=O)[O-])CN(CC)CC
• InChI: InChI=1/C8H18NO4P/c1-3-9(4-2)7-14(12,13)6-5-8(10)11/h3-7H2,1-2H3,(H,10,11)(H,12,13)/p-2

Potential Energy
Epot(MMFF94)=43.8896 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 221.193 g/mol
• logS: 0.52082
• SlogP: -2.0061
• Reactive groups: 0

Topological Properties

• Globularity: 0.0904611
• Sterimol/B1: 2.23059
• Sterimol/B2: 3.19681
• Sterimol/B3: 3.64136
• Sterimol/B4: 6.67516
• Sterimol/L: 13.4776

Surface and Volume Properties

• Accessible surface: 433.915
• Positive charged surface: 265.117
• Negative charged surface: 168.798
• Volume: 205
• Hydrophobic surface: 240.602
• Hydrophilic surface: 193.313

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 4
• 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