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PUBCHEM-ZINC00336946

 MMsINC code: MMs02658054
Type: Neutral
Formula: C10H10O3
SMILES:   o1cccc1\C=C(/CC=C)\C(O)=O
InChI:   InChI=1/C10H10O3/c1-2-4-8(10(11)12)7-9-5-3-6-13-9/h2-3,5-7H,1,4H2,(H,11,12)/b8-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.0383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.187 g/mol  logS: -2.62631  SlogP: 2.3237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712327  Sterimol/B1: 2.31277  Sterimol/B2: 3.35843  Sterimol/B3: 3.731
  Sterimol/B4: 4.69173  Sterimol/L: 12.3386 
 
 Surface and Volume Properties
  Accessible surface: 381.751  Positive charged surface: 224.572  Negative charged surface: 157.178  Volume: 174.375
  Hydrophobic surface: 260.078  Hydrophilic surface: 121.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.