AURORAFEINCHEMIE-ZINC02391359

MMsINC code: MMs00452957

• Type: Neutral
• Formula: C₄H₇O₄P
• SMILES: P1(O)(=O)CC(C1)C(O)=O
• InChI: InChI=1/C4H7O4P/c5-4(6)3-1-9(7,8)2-3/h3H,1-2H2,(H,5,6)(H,7,8)

Potential Energy
Epot(MMFF94)=22.4215 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 150.07 g/mol
• logS: 1.0872
• SlogP: -1.099
• Reactive groups: 0

Topological Properties

• Globularity: 0.174953
• Sterimol/B1: 2.33174
• Sterimol/B2: 2.75178
• Sterimol/B3: 3.37072
• Sterimol/B4: 4.59567
• Sterimol/L: 10.0109

Surface and Volume Properties

• Accessible surface: 296.108
• Positive charged surface: 82.4586
• Negative charged surface: 126.415
• Volume: 115.625
• Hydrophobic surface: 107.87
• Hydrophilic surface: 188.238

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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