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PUBCHEM-ZINC02154780

 MMsINC code: MMs02877347
Type: Neutral
Formula: C8H14O3
SMILES:   OC(=O)C(CC(C(=O)C)C)C
InChI:   InChI=1/C8H14O3/c1-5(7(3)9)4-6(2)8(10)11/h5-6H,4H2,1-3H3,(H,10,11)/t5-,6+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.5001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.197 g/mol  logS: -0.29424  SlogP: 1.3223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211355  Sterimol/B1: 2.2017  Sterimol/B2: 3.20855  Sterimol/B3: 3.83074
  Sterimol/B4: 5.73724  Sterimol/L: 10.8042 
 
 Surface and Volume Properties
  Accessible surface: 358.05  Positive charged surface: 225.308  Negative charged surface: 132.743  Volume: 161.625
  Hydrophobic surface: 202.618  Hydrophilic surface: 155.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02877348
PUBCHEM-ZINC02154780