NCID-ZINC01602500

MMsINC code: MMs02255344

• Type: Ionized
• Formula: C₇H₁₁O₂-
• SMILES: O=C([O-])C1CCCC1C
• InChI: InChI=1/C7H12O2/c1-5-3-2-4-6(5)7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/p-1/t5-,6+/m1/s1

Potential Energy
Epot(MMFF94)=18.0698 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 127.163 g/mol
• logS: -1.70135
• SlogP: 0.1725
• Reactive groups: 0

Topological Properties

• Globularity: 0.34228
• Sterimol/B1: 2.94279
• Sterimol/B2: 3.27161
• Sterimol/B3: 3.64654
• Sterimol/B4: 4.95191
• Sterimol/L: 7.93143

Surface and Volume Properties

• Accessible surface: 300.962
• Positive charged surface: 200.087
• Negative charged surface: 100.875
• Volume: 130.125
• Hydrophobic surface: 212.201
• Hydrophilic surface: 88.761

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1