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PUBCHEM-ZINC02390802

 MMsINC code: MMs02887030
Type: Neutral
Formula: C11H12O3
SMILES:   o1c(ccc1C)C=C(C(=O)C)C(=O)C
InChI:   InChI=1/C11H12O3/c1-7-4-5-10(14-7)6-11(8(2)12)9(3)13/h4-6H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.214 g/mol  logS: -2.61623  SlogP: 2.14942  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0493761  Sterimol/B1: 2.87036  Sterimol/B2: 2.978  Sterimol/B3: 3.01341
  Sterimol/B4: 5.86159  Sterimol/L: 11.9983 
 
 Surface and Volume Properties
  Accessible surface: 399.238  Positive charged surface: 217.788  Negative charged surface: 181.45  Volume: 191.25
  Hydrophobic surface: 332.117  Hydrophilic surface: 67.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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
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Ions/Tautomers related molecules: no related molecules available.