ACROSORGANICS-ZINC01845673

MMsINC code: MMs00012011

• Type: Tautomer
• Formula: C₇H₁₀O₃
• SMILES: OC(=C(C(=O)C)C(=O)C)C
• InChI: InChI=1/C7H10O3/c1-4(8)7(5(2)9)6(3)10/h8H,1-3H3

Potential Energy
Epot(MMFF94)=35.7377 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.154 g/mol
• logS: -0.46481
• SlogP: 0.9964
• Reactive groups: 1

Topological Properties

• Globularity: 0.118144
• Sterimol/B1: 2.95309
• Sterimol/B2: 3.13371
• Sterimol/B3: 3.69562
• Sterimol/B4: 4.75219
• Sterimol/L: 9.19468

Surface and Volume Properties

• Accessible surface: 322.252
• Positive charged surface: 181.008
• Negative charged surface: 141.244
• Volume: 140.5
• Hydrophobic surface: 214.853
• Hydrophilic surface: 107.399

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