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NCID-ZINC01604175

 MMsINC code: MMs02256698
Type: Neutral
Formula: C9H12O3
SMILES:   O1CC(O)=C(CC=C(C)C)C1=O
InChI:   InChI=1/C9H12O3/c1-6(2)3-4-7-8(10)5-12-9(7)11/h3,10H,4-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.7535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.192 g/mol  logS: -2.00289  SlogP: 1.7116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150485  Sterimol/B1: 2.79894  Sterimol/B2: 2.88728  Sterimol/B3: 3.70688
  Sterimol/B4: 4.31539  Sterimol/L: 11.0261 
 
 Surface and Volume Properties
  Accessible surface: 367.304  Positive charged surface: 244.131  Negative charged surface: 123.173  Volume: 165.75
  Hydrophobic surface: 234.962  Hydrophilic surface: 132.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.