ACROSORGANICS-ZINC01590006

MMsINC code: MMs00009660

• Type: Neutral
• Formula: C₅H₇NO₃
• SMILES: OC(=O)\C=C\C(=O)NC
• InChI: InChI=1/C5H7NO3/c1-6-4(7)2-3-5(8)9/h2-3H,1H3,(H,6,7)(H,8,9)/b3-2+

Potential Energy
Epot(MMFF94)=-10.691 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 129.115 g/mol
• logS: -0.26477
• SlogP: -0.6268
• Reactive groups: 0

Topological Properties

• Globularity: 0.0129601
• Sterimol/B1: 2.37501
• Sterimol/B2: 2.3751
• Sterimol/B3: 3.12756
• Sterimol/B4: 3.23293
• Sterimol/L: 11.7141

Surface and Volume Properties

• Accessible surface: 305.371
• Positive charged surface: 196.771
• Negative charged surface: 108.6
• Volume: 118.125
• Hydrophobic surface: 145.821
• Hydrophilic surface: 159.55

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