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ALFAAESAR-ZINC01087344

 MMsINC code: MMs00021198
Type: Neutral
Formula: C11H18O
SMILES:   OCCC=1C2CC(CC=1)C2(C)C
InChI:   InChI=1/C11H18O/c1-11(2)9-4-3-8(5-6-12)10(11)7-9/h3,9-10,12H,4-7H2,1-2H3/t9-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.264 g/mol  logS: -2.79897  SlogP: 2.3612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.293338  Sterimol/B1: 2.39303  Sterimol/B2: 3.27372  Sterimol/B3: 3.98752
  Sterimol/B4: 6.02454  Sterimol/L: 10.4518 
 
 Surface and Volume Properties
  Accessible surface: 369.404  Positive charged surface: 219.796  Negative charged surface: 75.1359  Volume: 187
  Hydrophobic surface: 277.004  Hydrophilic surface: 92.4
 
 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.