PUBCHEM-ZINC01532613

MMsINC code: MMs02813671

• Type: Ionized
• Formula: C₆H₆O₅-2
• SMILES: O=C(CCCC(=O)[O-])C(=O)[O-]
• InChI: InChI=1/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)/p-2

Potential Energy
Epot(MMFF94)=40.4389 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.109 g/mol
• logS: -0.40008
• SlogP: -2.7744
• Reactive groups: 0

Topological Properties

• Globularity: 0.0476264
• Sterimol/B1: 2.37444
• Sterimol/B2: 2.37629
• Sterimol/B3: 3.04315
• Sterimol/B4: 3.68984
• Sterimol/L: 12.1506

Surface and Volume Properties

• Accessible surface: 325.117
• Positive charged surface: 148.586
• Negative charged surface: 176.53
• Volume: 130.875
• Hydrophobic surface: 96.2829
• Hydrophilic surface: 228.8341

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 4
• 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