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MDPI-ZINC03846003

 MMsINC code: MMs02179426
Type: Neutral
Formula: C10H18O2
SMILES:   OC(=O)C1(CCC(C)C1(C)C)C
InChI:   InChI=1/C10H18O2/c1-7-5-6-10(4,8(11)12)9(7,2)3/h7H,5-6H2,1-4H3,(H,11,12)/t7-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.252 g/mol  logS: -2.67311  SlogP: 2.5334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.462097  Sterimol/B1: 3.30216  Sterimol/B2: 3.49971  Sterimol/B3: 3.69253
  Sterimol/B4: 4.59025  Sterimol/L: 10.0084 
 
 Surface and Volume Properties
  Accessible surface: 350.317  Positive charged surface: 240.131  Negative charged surface: 110.186  Volume: 180.625
  Hydrophobic surface: 218.686  Hydrophilic surface: 131.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02179427
MDPI-ZINC03846003