PUBCHEM-ZINC01529905

MMsINC code: MMs02813144

• Type: Ionized
• Formula: C₅H₆NO₃-
• SMILES: OC1CC(N=C1)C(=O)[O-]
• InChI: InChI=1/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)/p-1/t3-,4-/m1/s1

Potential Energy
Epot(MMFF94)=44.6776 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 128.107 g/mol
• logS: -0.12222
• SlogP: -2.0597
• Reactive groups: 0

Topological Properties

• Globularity: 0.165527
• Sterimol/B1: 2.28293
• Sterimol/B2: 2.77675
• Sterimol/B3: 3.23179
• Sterimol/B4: 4.2801
• Sterimol/L: 9.62829

Surface and Volume Properties

• Accessible surface: 284.221
• Positive charged surface: 167.989
• Negative charged surface: 116.233
• Volume: 109.375
• Hydrophobic surface: 98.807
• Hydrophilic surface: 185.414

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1