NCID-ZINC01586414

MMsINC code: MMs02242539

• Type: Ionized
• Formula: C₅H₉O₃-
• SMILES: O(CCC(=O)[O-])CC
• InChI: InChI=1/C5H10O3/c1-2-8-4-3-5(6)7/h2-4H2,1H3,(H,6,7)/p-1

Potential Energy
Epot(MMFF94)=0.982352 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 117.124 g/mol
• logS: -0.1986
• SlogP: -0.8371
• Reactive groups: 0

Topological Properties

• Globularity: 0.063822
• Sterimol/B1: 2.34653
• Sterimol/B2: 2.37719
• Sterimol/B3: 2.37838
• Sterimol/B4: 3.55922
• Sterimol/L: 11.3096

Surface and Volume Properties

• Accessible surface: 306.845
• Positive charged surface: 204.206
• Negative charged surface: 102.638
• Volume: 117.125
• Hydrophobic surface: 180.652
• Hydrophilic surface: 126.193

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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