ENAMINE-ZINC00399128

MMsINC code: MMs01229858

• Type: Neutral
• Formula: C₅H₈NO₃-
• SMILES: O=C(NCCC(=O)[O-])C
• InChI: InChI=1/C5H9NO3/c1-4(7)6-3-2-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=-8.30294 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.123 g/mol
• logS: 0.09132
• SlogP: -1.7375
• Reactive groups: 0

Topological Properties

• Globularity: 0.0478332
• Sterimol/B1: 2.37374
• Sterimol/B2: 2.38581
• Sterimol/B3: 2.50433
• Sterimol/B4: 3.83754
• Sterimol/L: 11.3016

Surface and Volume Properties

• Accessible surface: 313.477
• Positive charged surface: 180.503
• Negative charged surface: 132.974
• Volume: 119
• Hydrophobic surface: 153.791
• Hydrophilic surface: 159.686

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 2
• 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