IBS-ZINC04029985

MMsINC code: MMs01876122

• Type: Ionized
• Formula: C₇H₁₁O₃-
• SMILES: O1CCC(CC1C)C(=O)[O-]
• InChI: InChI=1/C7H12O3/c1-5-4-6(7(8)9)2-3-10-5/h5-6H,2-4H2,1H3,(H,8,9)/p-1/t5-,6+/m0/s1

Potential Energy
Epot(MMFF94)=19.0585 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.162 g/mol
• logS: -0.62554
• SlogP: -0.4486
• Reactive groups: 0

Topological Properties

• Globularity: 0.238824
• Sterimol/B1: 2.39768
• Sterimol/B2: 3.50692
• Sterimol/B3: 3.64841
• Sterimol/B4: 4.8433
• Sterimol/L: 9.82778

Surface and Volume Properties

• Accessible surface: 311.491
• Positive charged surface: 208.329
• Negative charged surface: 103.162
• Volume: 138.375
• Hydrophobic surface: 193.971
• Hydrophilic surface: 117.52

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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