NCID-ZINC00895452

MMsINC code: MMs02217941

• Type: Neutral
• Formula: C₃H₆O₃
• SMILES: OC(=O)CCO
• InChI: InChI=1/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)

Potential Energy
Epot(MMFF94)=-5.74427 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 90.078 g/mol
• logS: 0.73424
• SlogP: -0.5466
• Reactive groups: 0

Topological Properties

• Globularity: 0.0792099
• Sterimol/B1: 2.11394
• Sterimol/B2: 2.37512
• Sterimol/B3: 2.37533
• Sterimol/B4: 3.7797
• Sterimol/L: 9.07883

Surface and Volume Properties

• Accessible surface: 243.816
• Positive charged surface: 165.295
• Negative charged surface: 78.5204
• Volume: 80.25
• Hydrophobic surface: 91.177
• Hydrophilic surface: 152.639

Pharmacophoric Properties

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