ACROSORGANICS-ZINC03870145

MMsINC code: MMs00016146

• Type: Neutral
• Formula: C₃H₅O₆P
• 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)

Potential Energy
Epot(MMFF94)=-33.6167 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 168.041 g/mol
• logS: 0.38858
• SlogP: -1.3762
• Reactive groups: 1

Topological Properties

• Globularity: 0.0840977
• Sterimol/B1: 2.1148
• Sterimol/B2: 3.1308
• Sterimol/B3: 3.25317
• Sterimol/B4: 4.80448
• Sterimol/L: 10.4461

Surface and Volume Properties

• Accessible surface: 304.129
• Positive charged surface: 144.214
• Negative charged surface: 159.914
• Volume: 114.5
• Hydrophobic surface: 28.4297
• Hydrophilic surface: 275.6993

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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