PUBCHEM-ZINC02545318

MMsINC code: MMs02898574

• Type: Ionized
• Formula: C₇H₉O₂-
• SMILES: O=C([O-])\C=C\CCC=C
• InChI: InChI=1/C7H10O2/c1-2-3-4-5-6-7(8)9/h2,5-6H,1,3-4H2,(H,8,9)/p-1/b6-5+

Potential Energy
Epot(MMFF94)=9.94046 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 125.147 g/mol
• logS: -1.86652
• SlogP: 0.2587
• Reactive groups: 0

Topological Properties

• Globularity: 0.0804254
• Sterimol/B1: 2.39897
• Sterimol/B2: 2.44904
• Sterimol/B3: 3.03395
• Sterimol/B4: 3.65766
• Sterimol/L: 12.0096

Surface and Volume Properties

• Accessible surface: 336.17
• Positive charged surface: 177.026
• Negative charged surface: 159.144
• Volume: 134.75
• Hydrophobic surface: 164.432
• Hydrophilic surface: 171.738

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