ENAMINE-ZINC02004473

MMsINC code: MMs01247504

• Type: Ionized
• Formula: C₆H₉O₄-
• SMILES: O(C(=O)CCC(=O)[O-])CC
• InChI: InChI=1/C6H10O4/c1-2-10-6(9)4-3-5(7)8/h2-4H2,1H3,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=-1.04488 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.134 g/mol
• logS: -0.34605
• SlogP: -0.9204
• Reactive groups: 1

Topological Properties

• Globularity: 0.0423457
• Sterimol/B1: 2.37323
• Sterimol/B2: 2.38939
• Sterimol/B3: 3.02393
• Sterimol/B4: 3.98793
• Sterimol/L: 12.6167

Surface and Volume Properties

• Accessible surface: 335.972
• Positive charged surface: 207.204
• Negative charged surface: 128.768
• Volume: 135.375
• Hydrophobic surface: 176.829
• Hydrophilic surface: 159.143

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