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PUBCHEM-ZINC05821952

 MMsINC code: MMs03400979
Type: Neutral
Formula: C10H20O2
SMILES:   OC(=O)CC(CCCC)(CC)C
InChI:   InChI=1/C10H20O2/c1-4-6-7-10(3,5-2)8-9(11)12/h4-8H2,1-3H3,(H,11,12)/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.268 g/mol  logS: -3.40205  SlogP: 3.0676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149574  Sterimol/B1: 2.88488  Sterimol/B2: 3.36945  Sterimol/B3: 3.84384
  Sterimol/B4: 4.60224  Sterimol/L: 13.1451 
 
 Surface and Volume Properties
  Accessible surface: 394.132  Positive charged surface: 275.996  Negative charged surface: 118.136  Volume: 192.875
  Hydrophobic surface: 253.604  Hydrophilic surface: 140.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.