ALFAAESAR-ZINC02008858

MMsINC code: MMs00022330

• Type: Ionized
• Formula: C₃H₆O₅P-
• SMILES: P(O)(O)(=O)CCC(=O)[O-]
• InChI: InChI=1/C3H7O5P/c4-3(5)1-2-9(6,7)8/h1-2H2,(H,4,5)(H2,6,7,8)/p-1

Potential Energy
Epot(MMFF94)=-53.8904 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 153.05 g/mol
• logS: 0.94077
• SlogP: -2.7661
• Reactive groups: 0

Topological Properties

• Globularity: 0.167962
• Sterimol/B1: 2.77837
• Sterimol/B2: 3.05943
• Sterimol/B3: 3.3044
• Sterimol/B4: 3.49101
• Sterimol/L: 10.1998

Surface and Volume Properties

• Accessible surface: 297.203
• Positive charged surface: 139.19
• Negative charged surface: 158.014
• Volume: 112.625
• Hydrophobic surface: 61.8184
• Hydrophilic surface: 235.3846

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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