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PUBCHEM-ZINC01849708

 MMsINC code: MMs02825329
Type: Neutral
Formula: C10H20O2
SMILES:   OC(=O)C(CCC(C)C)(CC)C
InChI:   InChI=1/C10H20O2/c1-5-10(4,9(11)12)7-6-8(2)3/h8H,5-7H2,1-4H3,(H,11,12)/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.7981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.268 g/mol  logS: -2.77515  SlogP: 2.9235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200232  Sterimol/B1: 2.07431  Sterimol/B2: 2.50883  Sterimol/B3: 4.7203
  Sterimol/B4: 5.8786  Sterimol/L: 11.7867 
 
 Surface and Volume Properties
  Accessible surface: 392.586  Positive charged surface: 266.656  Negative charged surface: 125.931  Volume: 195.75
  Hydrophobic surface: 239.076  Hydrophilic surface: 153.51
 
 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


MMs02825330
PUBCHEM-ZINC01849708