ASINEX-ZINC04992756

MMsINC code: MMs00424932

• Type: Ionized
• Formula: C₈H₁₃O₄-
• SMILES: O1CCCCC1COCC(=O)[O-]
• InChI: InChI=1/C8H14O4/c9-8(10)6-11-5-7-3-1-2-4-12-7/h7H,1-6H2,(H,9,10)/p-1/t7-/m1/s1

Potential Energy
Epot(MMFF94)=45.4189 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 173.188 g/mol
• logS: -0.88626
• SlogP: -0.678
• Reactive groups: 0

Topological Properties

• Globularity: 0.0823397
• Sterimol/B1: 2.89716
• Sterimol/B2: 2.9609
• Sterimol/B3: 3.32088
• Sterimol/B4: 4.73298
• Sterimol/L: 12.1729

Surface and Volume Properties

• Accessible surface: 384.694
• Positive charged surface: 271.858
• Negative charged surface: 112.836
• Volume: 164
• Hydrophobic surface: 267.729
• Hydrophilic surface: 116.965

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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