NCID-ZINC01688156

MMsINC code: MMs02320751

• Type: Ionized
• Formula: C₉H₁₅O₄-
• SMILES: O(C(=O)CCCCC(=O)[O-])CCC
• InChI: InChI=1/C9H16O4/c1-2-7-13-9(12)6-4-3-5-8(10)11/h2-7H2,1H3,(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=2.1679 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 187.215 g/mol
• logS: -0.95136
• SlogP: 0.2499
• Reactive groups: 1

Topological Properties

• Globularity: 0.0259607
• Sterimol/B1: 2.38041
• Sterimol/B2: 2.38135
• Sterimol/B3: 3.46753
• Sterimol/B4: 3.4755
• Sterimol/L: 16.3296

Surface and Volume Properties

• Accessible surface: 433.982
• Positive charged surface: 294.413
• Negative charged surface: 139.569
• Volume: 189
• Hydrophobic surface: 272.993
• Hydrophilic surface: 160.989

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 2
• 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