PUBCHEM-ZINC03650910

MMsINC code: MMs03033983

• Type: Ionized
• Formula: C₆H₉O₄-
• SMILES: OC(C(=O)CCC(=O)[O-])C
• InChI: InChI=1/C6H10O4/c1-4(7)5(8)2-3-6(9)10/h4,7H,2-3H2,1H3,(H,9,10)/p-1/t4-/m0/s1

Potential Energy
Epot(MMFF94)=9.2753 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.134 g/mol
• logS: -0.06669
• SlogP: -1.5336
• Reactive groups: 1

Topological Properties

• Globularity: 0.08429
• Sterimol/B1: 2.48567
• Sterimol/B2: 2.56688
• Sterimol/B3: 3.30191
• Sterimol/B4: 4.61577
• Sterimol/L: 10.9843

Surface and Volume Properties

• Accessible surface: 322.998
• Positive charged surface: 185.314
• Negative charged surface: 137.684
• Volume: 131.125
• Hydrophobic surface: 131.988
• Hydrophilic surface: 191.01

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1