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MICROSOURCE-ZINC03978806

 MMsINC code: MMs02189418
Type: Neutral
Formula: C10H12O3
SMILES:   O1C=CC(=O)C(CC=O)=C1CCC
InChI:   InChI=1/C10H12O3/c1-2-3-10-8(4-6-11)9(12)5-7-13-10/h5-7H,2-4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.1292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.203 g/mol  logS: -1.90415  SlogP: 1.7426  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.126275  Sterimol/B1: 2.70521  Sterimol/B2: 3.35689  Sterimol/B3: 4.43783
  Sterimol/B4: 5.65736  Sterimol/L: 10.9815 
 
 Surface and Volume Properties
  Accessible surface: 377.004  Positive charged surface: 221.542  Negative charged surface: 155.462  Volume: 176.75
  Hydrophobic surface: 258.955  Hydrophilic surface: 118.049
 
 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.