PUBCHEM-ZINC02584375

MMsINC code: MMs02904573

• Type: Ionized
• Formula: C₄H₇O₃-
• SMILES: O(CCC(=O)[O-])C
• InChI: InChI=1/C4H8O3/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)/p-1

Potential Energy
Epot(MMFF94)=3.23925 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 103.097 g/mol
• logS: 0.12861
• SlogP: -1.2272
• Reactive groups: 0

Topological Properties

• Globularity: 0.0808568
• Sterimol/B1: 2.38245
• Sterimol/B2: 2.38269
• Sterimol/B3: 2.65233
• Sterimol/B4: 3.44155
• Sterimol/L: 10.0573

Surface and Volume Properties

• Accessible surface: 271.573
• Positive charged surface: 186.761
• Negative charged surface: 84.812
• Volume: 97.625
• Hydrophobic surface: 163.49
• Hydrophilic surface: 108.083

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