NCID-ZINC01733900

MMsINC code: MMs02356270

• Type: Ionized
• Formula: C₈H₉O₂-
• SMILES: O=C([O-])\C=C\C=C\C=C\C
• InChI: InChI=1/C8H10O2/c1-2-3-4-5-6-7-8(9)10/h2-7H,1H3,(H,9,10)/p-1/b3-2+,5-4+,7-6+

Potential Energy
Epot(MMFF94)=4.09611 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 137.158 g/mol
• logS: -2.9389
• SlogP: 0.4248
• Reactive groups: 0

Topological Properties

• Globularity: 0.00768319
• Sterimol/B1: 2.37163
• Sterimol/B2: 2.37258
• Sterimol/B3: 2.91219
• Sterimol/B4: 3.40205
• Sterimol/L: 13.5829

Surface and Volume Properties

• Accessible surface: 356.228
• Positive charged surface: 171.157
• Negative charged surface: 185.071
• Volume: 147.375
• Hydrophobic surface: 228.245
• Hydrophilic surface: 127.983

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