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SIAL-ZINC04528875

 MMsINC code: MMs03917021
Type: Ionized
Formula: C11H15O2-
SMILES:   O=C([O-])\C=C\1/CCCCC/1CC=C
InChI:   InChI=1/C11H16O2/c1-2-5-9-6-3-4-7-10(9)8-11(12)13/h2,8-9H,1,3-7H2,(H,12,13)/p-1/b10-8+/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.1608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.239 g/mol  logS: -3.64054  SlogP: 1.429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148138  Sterimol/B1: 2.70801  Sterimol/B2: 3.81203  Sterimol/B3: 4.51512
  Sterimol/B4: 5.15566  Sterimol/L: 11.1874 
 
 Surface and Volume Properties
  Accessible surface: 399.616  Positive charged surface: 244.042  Negative charged surface: 155.574  Volume: 192.5
  Hydrophobic surface: 249.845  Hydrophilic surface: 149.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03917020
SIAL-ZINC04528875