PUBCHEM-ZINC05829748

MMsINC code: MMs03404738

• Type: Neutral
• Formula: C₂H₈NO₆P
• SMILES: P(OCC(O)NO)(O)(O)=O
• InChI: InChI=1/C2H8NO6P/c4-2(3-5)1-9-10(6,7)8/h2-5H,1H2,(H2,6,7,8)/t2-/m0/s1

Potential Energy
Epot(MMFF94)=-49.8243 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 173.061 g/mol
• logS: 1.65148
• SlogP: -2.6773
• Reactive groups: 0

Topological Properties

• Globularity: 0.172655
• Sterimol/B1: 2.48362
• Sterimol/B2: 3.01393
• Sterimol/B3: 3.71783
• Sterimol/B4: 4.80077
• Sterimol/L: 9.48725

Surface and Volume Properties

• Accessible surface: 325.893
• Positive charged surface: 204.051
• Negative charged surface: 121.842
• Volume: 122.5
• Hydrophobic surface: 58.2725
• Hydrophilic surface: 267.6205

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1