NCID-ZINC05179558

MMsINC code: MMs02445977

• Type: Ionized
• Formula: C₆H₉O₂-
• SMILES: O=C([O-])/C(=C\C)/CC
• InChI: InChI=1/C6H10O2/c1-3-5(4-2)6(7)8/h3H,4H2,1-2H3,(H,7,8)/p-1/b5-3+

Potential Energy
Epot(MMFF94)=7.82107 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 113.136 g/mol
• logS: -1.20563
• SlogP: 0.0926
• Reactive groups: 0

Topological Properties

• Globularity: 0.171542
• Sterimol/B1: 2.16487
• Sterimol/B2: 2.28052
• Sterimol/B3: 3.3059
• Sterimol/B4: 6.04891
• Sterimol/L: 8.13072

Surface and Volume Properties

• Accessible surface: 292.008
• Positive charged surface: 167.265
• Negative charged surface: 124.743
• Volume: 120.5
• Hydrophobic surface: 171.89
• Hydrophilic surface: 120.118

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