NCID-ZINC01565359

MMsINC code: MMs02226921

• Type: Ionized
• Formula: C₇H₉O₂-
• SMILES: O=C([O-])C#CCCCC
• InChI: InChI=1/C7H10O2/c1-2-3-4-5-6-7(8)9/h2-4H2,1H3,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=4.1747 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 125.147 g/mol
• logS: -2.64154
• SlogP: -0.070092
• Reactive groups: 0

Topological Properties

• Globularity: 0.0464428
• Sterimol/B1: 2.37204
• Sterimol/B2: 2.37401
• Sterimol/B3: 2.91938
• Sterimol/B4: 3.79836
• Sterimol/L: 12.5758

Surface and Volume Properties

• Accessible surface: 341.854
• Positive charged surface: 192.287
• Negative charged surface: 149.567
• Volume: 133.125
• Hydrophobic surface: 175.874
• Hydrophilic surface: 165.98

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• 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