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PUBCHEM-ZINC02046033

 MMsINC code: MMs02864840
Type: Neutral
Formula: C10H12O3
SMILES:   OC(=O)CCCC(=O)C=1CC=CC=1
InChI:   InChI=1/C10H12O3/c11-9(6-3-7-10(12)13)8-4-1-2-5-8/h1-2,4H,3,5-7H2,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.1099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.203 g/mol  logS: -0.93533  SlogP: 1.6967  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0240121  Sterimol/B1: 2.16621  Sterimol/B2: 2.37965  Sterimol/B3: 2.38045
  Sterimol/B4: 4.79297  Sterimol/L: 14.324 
 
 Surface and Volume Properties
  Accessible surface: 395.437  Positive charged surface: 244.623  Negative charged surface: 150.814  Volume: 178
  Hydrophobic surface: 239.924  Hydrophilic surface: 155.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02864841
PUBCHEM-ZINC02046033