PUBCHEM-ZINC05112884

MMsINC code: MMs03201299

• Type: Ionized
• Formula: C₅H₈NO₃-
• SMILES: O=C(N)CCCC(=O)[O-]
• InChI: InChI=1/C5H9NO3/c6-4(7)2-1-3-5(8)9/h1-3H2,(H2,6,7)(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=-1.5677 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.123 g/mol
• logS: -0.091
• SlogP: -1.6081
• Reactive groups: 0

Topological Properties

• Globularity: 0.0505822
• Sterimol/B1: 2.36945
• Sterimol/B2: 2.37255
• Sterimol/B3: 3.05194
• Sterimol/B4: 3.06191
• Sterimol/L: 11.2512

Surface and Volume Properties

• Accessible surface: 309.121
• Positive charged surface: 187.068
• Negative charged surface: 122.052
• Volume: 119.375
• Hydrophobic surface: 97.7626
• Hydrophilic surface: 211.3584

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