NCID-ZINC01687976

MMsINC code: MMs02320597

• Type: Neutral
• Formula: C₇H₁₂O₄
• SMILES: O(C(=O)CCC(O)=O)CCC
• InChI: InChI=1/C7H12O4/c1-2-5-11-7(10)4-3-6(8)9/h2-5H2,1H3,(H,8,9)

Potential Energy
Epot(MMFF94)=-5.23287 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 160.169 g/mol
• logS: -0.28737
• SlogP: 0.8044
• Reactive groups: 1

Topological Properties

• Globularity: 0.0297173
• Sterimol/B1: 2.37507
• Sterimol/B2: 2.37568
• Sterimol/B3: 3.02064
• Sterimol/B4: 3.33182
• Sterimol/L: 14.273

Surface and Volume Properties

• Accessible surface: 375.233
• Positive charged surface: 257.883
• Negative charged surface: 117.35
• Volume: 153
• Hydrophobic surface: 213.77
• Hydrophilic surface: 161.463

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• 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