NCID-ZINC04352997

MMsINC code: MMs02383466

• Type: Tautomer
• Formula: C₁₀H₁₈O₂
• SMILES: O=C(\C=C(\O)/CCCCC)CC
• InChI: InChI=1/C10H18O2/c1-3-5-6-7-10(12)8-9(11)4-2/h8,12H,3-7H2,1-2H3/b10-8+

Potential Energy
Epot(MMFF94)=32.1738 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 170.252 g/mol
• logS: -2.06571
• SlogP: 2.9877
• Reactive groups: 1

Topological Properties

• Globularity: 0.0753129
• Sterimol/B1: 2.86634
• Sterimol/B2: 2.96737
• Sterimol/B3: 3.31227
• Sterimol/B4: 6.2958
• Sterimol/L: 12.0755

Surface and Volume Properties

• Accessible surface: 416.943
• Positive charged surface: 304.541
• Negative charged surface: 112.402
• Volume: 191
• Hydrophobic surface: 317.884
• Hydrophilic surface: 99.059

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• 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