NCID-ZINC01529229

MMsINC code: MMs02218731

• Type: Ionized
• Formula: C₁₀H₁₉O₂-
• SMILES: O=C([O-])CCCCCCCCC
• InChI: InChI=1/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)/p-1

Potential Energy
Epot(MMFF94)=0.599996 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 171.26 g/mol
• logS: -3.6625
• SlogP: 1.877
• Reactive groups: 0

Topological Properties

• Globularity: 0.0310504
• Sterimol/B1: 1.485
• Sterimol/B2: 1.70261
• Sterimol/B3: 3.26009
• Sterimol/B4: 4.25433
• Sterimol/L: 16.6207

Surface and Volume Properties

• Accessible surface: 434.57
• Positive charged surface: 310.978
• Negative charged surface: 123.593
• Volume: 194.75
• Hydrophobic surface: 315.183
• Hydrophilic surface: 119.387

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