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PUBCHEM-ZINC05925529

 MMsINC code: MMs03446246
Type: Neutral
Formula: C14H24O2
SMILES:   OC(=O)C(CC)C=1CCC(CC=1)CC(C)C
InChI:   InChI=1/C14H24O2/c1-4-13(14(15)16)12-7-5-11(6-8-12)9-10(2)3/h7,10-11,13H,4-6,8-9H2,1-3H3,(H,15,16)/t11-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.344 g/mol  logS: -4.3316  SlogP: 3.8698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0926661  Sterimol/B1: 2.64211  Sterimol/B2: 3.39886  Sterimol/B3: 4.1358
  Sterimol/B4: 4.85309  Sterimol/L: 14.5517 
 
 Surface and Volume Properties
  Accessible surface: 473.076  Positive charged surface: 346.438  Negative charged surface: 126.638  Volume: 246.875
  Hydrophobic surface: 325.288  Hydrophilic surface: 147.788
 
 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


MMs03446247
PUBCHEM-ZINC05925529