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NCID-ZINC01715910

 MMsINC code: MMs02341648
Type: Neutral
Formula: C12H20O
SMILES:   O=C1CCC2(C(CCCC2)C1C)C
InChI:   InChI=1/C12H20O/c1-9-10-5-3-4-7-12(10,2)8-6-11(9)13/h9-10H,3-8H2,1-2H3/t9-,10+,12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.291 g/mol  logS: -3.42916  SlogP: 3.1819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.409277  Sterimol/B1: 2.7502  Sterimol/B2: 3.34449  Sterimol/B3: 4.31857
  Sterimol/B4: 5.6331  Sterimol/L: 10.1255 
 
 Surface and Volume Properties
  Accessible surface: 366.984  Positive charged surface: 265.953  Negative charged surface: 101.031  Volume: 197.125
  Hydrophobic surface: 300.952  Hydrophilic surface: 66.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.