ACROSORGANICS-ZINC02033564

MMsINC code: MMs00012500

• Type: Ionized
• Formula: C₆H₁₁O₃-
• SMILES: OC(CCCC)C(=O)[O-]
• InChI: InChI=1/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/p-1/t5-/m0/s1

Potential Energy
Epot(MMFF94)=18.2626 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 131.151 g/mol
• logS: -1.20371
• SlogP: -0.7126
• Reactive groups: 0

Topological Properties

• Globularity: 0.088037
• Sterimol/B1: 2.90255
• Sterimol/B2: 2.92535
• Sterimol/B3: 3.10804
• Sterimol/B4: 3.74993
• Sterimol/L: 11.3261

Surface and Volume Properties

• Accessible surface: 323.001
• Positive charged surface: 205.079
• Negative charged surface: 117.921
• Volume: 130.25
• Hydrophobic surface: 180.642
• Hydrophilic surface: 142.359

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• 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