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NCID-ZINC01567959

 MMsINC code: MMs02228899
Type: Neutral
Formula: C10H10O3
SMILES:   o1cccc1\C=C\C=C\C(OC)=O
InChI:   InChI=1/C10H10O3/c1-12-10(11)7-3-2-5-9-6-4-8-13-9/h2-8H,1H3/b5-2+,7-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.15 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.187 g/mol  logS: -2.52982  SlogP: 2.022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00452688  Sterimol/B1: 2.37502  Sterimol/B2: 2.37508  Sterimol/B3: 3.44426
  Sterimol/B4: 3.69038  Sterimol/L: 15.4277 
 
 Surface and Volume Properties
  Accessible surface: 409.979  Positive charged surface: 232.945  Negative charged surface: 177.033  Volume: 178.5
  Hydrophobic surface: 356.737  Hydrophilic surface: 53.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.