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MDPI-ZINC04293617

 MMsINC code: MMs02187447
Type: Neutral
Formula: C8H10O3
SMILES:   O(C(=O)C)C1=CC(=O)CCC1
InChI:   InChI=1/C8H10O3/c1-6(9)11-8-4-2-3-7(10)5-8/h5H,2-4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.7384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.165 g/mol  logS: -0.93171  SlogP: 1.1864  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0806306  Sterimol/B1: 2.93932  Sterimol/B2: 3.19101  Sterimol/B3: 3.5405
  Sterimol/B4: 4.11031  Sterimol/L: 10.9658 
 
 Surface and Volume Properties
  Accessible surface: 342.402  Positive charged surface: 207.607  Negative charged surface: 134.795  Volume: 148.875
  Hydrophobic surface: 255.293  Hydrophilic surface: 87.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.