ACROSORGANICS-ZINC06021898

MMsINC code: MMs00018804

• Type: Ionized
• Formula: C₁₀H₁₇O₂-
• SMILES: O=C([O-])CCCC1CCCCC1
• InChI: InChI=1/C10H18O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h9H,1-8H2,(H,11,12)/p-1

Potential Energy
Epot(MMFF94)=7.95212 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 169.244 g/mol
• logS: -3.56046
• SlogP: 1.4869
• Reactive groups: 0

Topological Properties

• Globularity: 0.0777122
• Sterimol/B1: 2.69023
• Sterimol/B2: 3.20827
• Sterimol/B3: 3.49979
• Sterimol/B4: 4.15775
• Sterimol/L: 13.3414

Surface and Volume Properties

• Accessible surface: 393.689
• Positive charged surface: 283.78
• Negative charged surface: 109.908
• Volume: 183
• Hydrophobic surface: 294.252
• Hydrophilic surface: 99.437

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