ACROSORGANICS-ZINC04658562

MMsINC code: MMs00018431

• Type: Neutral
• Formula: C₃H₆O₃
• SMILES: OC(C(O)=O)C
• InChI: InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m1/s1

Potential Energy
Epot(MMFF94)=14.571 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 90.078 g/mol
• logS: 0.28895
• SlogP: -0.5482
• Reactive groups: 0

Topological Properties

• Globularity: 0.177599
• Sterimol/B1: 2.34279
• Sterimol/B2: 2.57345
• Sterimol/B3: 3.10296
• Sterimol/B4: 4.19457
• Sterimol/L: 7.70252

Surface and Volume Properties

• Accessible surface: 242.143
• Positive charged surface: 151.701
• Negative charged surface: 90.4415
• Volume: 82
• Hydrophobic surface: 74.8688
• Hydrophilic surface: 167.2742

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• 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