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NCID-ZINC01565179

 MMsINC code: MMs02226780
Type: Neutral
Formula: C10H12O4
SMILES:   OC1(C=CC(=O)C=C1)CC(OCC)=O
InChI:   InChI=1/C10H12O4/c1-2-14-9(12)7-10(13)5-3-8(11)4-6-10/h3-6,13H,2,7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.5625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.202 g/mol  logS: -1.49713  SlogP: 0.3658  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.112753  Sterimol/B1: 2.61828  Sterimol/B2: 3.79413  Sterimol/B3: 4.10303
  Sterimol/B4: 4.25533  Sterimol/L: 12.8568 
 
 Surface and Volume Properties
  Accessible surface: 402.844  Positive charged surface: 256.782  Negative charged surface: 146.062  Volume: 186.25
  Hydrophobic surface: 251.563  Hydrophilic surface: 151.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.