APOLLO-ZINC01529092

MMsINC code: MMs00049386

• Type: Neutral
• Formula: C₄H₇NO₃
• SMILES: OC(=O)C(=O)N(C)C
• InChI: InChI=1/C4H7NO3/c1-5(2)3(6)4(7)8/h1-2H3,(H,7,8)

Potential Energy
Epot(MMFF94)=39.342 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 117.104 g/mol
• logS: 0.34704
• SlogP: -0.8408
• Reactive groups: 0

Topological Properties

• Globularity: 0.0613057
• Sterimol/B1: 2.40757
• Sterimol/B2: 2.49974
• Sterimol/B3: 3.01412
• Sterimol/B4: 4.10282
• Sterimol/L: 9.24029

Surface and Volume Properties

• Accessible surface: 275.62
• Positive charged surface: 207.436
• Negative charged surface: 68.1841
• Volume: 105.625
• Hydrophobic surface: 144.367
• Hydrophilic surface: 131.253

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