ACROSORGANICS-ZINC03870145

MMsINC code: MMs00016147

• Type: Ionized
• Formula: C₃H₄O₆P-
• SMILES: P(OC(C(=O)[O-])=C)(O)(O)=O
• InChI: InChI=1/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)/p-1

Potential Energy
Epot(MMFF94)=-79.36 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 167.033 g/mol
• logS: 0.12813
• SlogP: -2.7109
• Reactive groups: 1

Topological Properties

• Globularity: 0.146755
• Sterimol/B1: 2.77035
• Sterimol/B2: 2.94382
• Sterimol/B3: 3.04182
• Sterimol/B4: 4.53471
• Sterimol/L: 9.01324

Surface and Volume Properties

• Accessible surface: 292.475
• Positive charged surface: 103.699
• Negative charged surface: 188.776
• Volume: 112.375
• Hydrophobic surface: 46.2024
• Hydrophilic surface: 246.2726

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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