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PUBCHEM-ZINC06036477

 MMsINC code: MMs03506316
Type: Neutral
Formula: C13H22O
SMILES:   OC(CCC1C(CC=CC1=C)(C)C)C
InChI:   InChI=1/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-6,11-12,14H,1,7-9H2,2-4H3/t11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.318 g/mol  logS: -3.40364  SlogP: 3.3059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200797  Sterimol/B1: 3.47322  Sterimol/B2: 4.20233  Sterimol/B3: 4.47155
  Sterimol/B4: 4.69428  Sterimol/L: 12.172 
 
 Surface and Volume Properties
  Accessible surface: 427.536  Positive charged surface: 300.251  Negative charged surface: 127.285  Volume: 225.125
  Hydrophobic surface: 290.511  Hydrophilic surface: 137.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.