NCID-ZINC04353401

MMsINC code: MMs02383768

• Type: Neutral
• Formula: C₆H₁₀O₃
• SMILES: O(CC(=O)\C=C(/O)\C)C
• InChI: InChI=1/C6H10O3/c1-5(7)3-6(8)4-9-2/h3,7H,4H2,1-2H3/b5-3-

Potential Energy
Epot(MMFF94)=29.1513 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.143 g/mol
• logS: -0.25179
• SlogP: 0.6637
• Reactive groups: 1

Topological Properties

• Globularity: 0.032477
• Sterimol/B1: 2.45815
• Sterimol/B2: 2.52664
• Sterimol/B3: 2.53635
• Sterimol/B4: 3.89518
• Sterimol/L: 11.8699

Surface and Volume Properties

• Accessible surface: 328.509
• Positive charged surface: 229.397
• Negative charged surface: 99.1127
• Volume: 130.75
• Hydrophobic surface: 253.979
• Hydrophilic surface: 74.53

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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