ACROSORGANICS-ZINC04658560

MMsINC code: MMs00018429

• Type: Ionized
• Formula: C₃H₅O₃-
• SMILES: OC(C(=O)[O-])C
• InChI: InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m0/s1

Potential Energy
Epot(MMFF94)=30.8265 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 89.07 g/mol
• logS: 0.0285
• SlogP: -1.8829
• Reactive groups: 0

Topological Properties

• Globularity: 0.238662
• Sterimol/B1: 2.56188
• Sterimol/B2: 2.58979
• Sterimol/B3: 2.63648
• Sterimol/B4: 3.83851
• Sterimol/L: 7.76513

Surface and Volume Properties

• Accessible surface: 235.926
• Positive charged surface: 123.94
• Negative charged surface: 111.986
• Volume: 78.875
• Hydrophobic surface: 76.6696
• Hydrophilic surface: 159.2564

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1