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NCID-ZINC01626993

 MMsINC code: MMs02273325
Type: Neutral
Formula: C10H18O2
SMILES:   O=C(CCC(C(C)C)CC=O)C
InChI:   InChI=1/C10H18O2/c1-8(2)10(6-7-11)5-4-9(3)12/h7-8,10H,4-6H2,1-3H3/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.252 g/mol  logS: -1.67484  SlogP: 2.2168  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.160206  Sterimol/B1: 2.0268  Sterimol/B2: 2.62601  Sterimol/B3: 4.75044
  Sterimol/B4: 5.15099  Sterimol/L: 12.359 
 
 Surface and Volume Properties
  Accessible surface: 392.092  Positive charged surface: 260.018  Negative charged surface: 132.074  Volume: 189
  Hydrophobic surface: 269.39  Hydrophilic surface: 122.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.