NCID-ZINC01530416

MMsINC code: MMs02218796

• Type: Ionized
• Formula: C₈H₁₅O₂-
• SMILES: O=C([O-])CCCCCCC
• InChI: InChI=1/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=0.972146 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.206 g/mol
• logS: -2.63206
• SlogP: 1.0968
• Reactive groups: 0

Topological Properties

• Globularity: 0.0454314
• Sterimol/B1: 1.485
• Sterimol/B2: 1.73614
• Sterimol/B3: 3.26012
• Sterimol/B4: 4.20634
• Sterimol/L: 14.0846

Surface and Volume Properties

• Accessible surface: 371.011
• Positive charged surface: 260.347
• Negative charged surface: 110.663
• Volume: 159
• Hydrophobic surface: 253.852
• Hydrophilic surface: 117.159

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