IBS-ZINC02090280

MMsINC code: MMs01782041

• Type: Ionized
• Formula: C₁₁H₁₇O₂-
• SMILES: O=C([O-])CCCCCCCC#CC
• InChI: InChI=1/C11H18O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h4-10H2,1H3,(H,12,13)/p-1

Potential Energy
Epot(MMFF94)=4.47681 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 181.255 g/mol
• logS: -3.43582
• SlogP: 1.49031
• Reactive groups: 0

Topological Properties

• Globularity: 0.0253297
• Sterimol/B1: 2.37204
• Sterimol/B2: 2.3754
• Sterimol/B3: 2.97671
• Sterimol/B4: 4.05982
• Sterimol/L: 17.6274

Surface and Volume Properties

• Accessible surface: 463.468
• Positive charged surface: 303.467
• Negative charged surface: 160.001
• Volume: 203.75
• Hydrophobic surface: 322.891
• Hydrophilic surface: 140.577

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