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NCID-ZINC01656083

 MMsINC code: MMs02294579
Type: Neutral
Formula: C12H22O
SMILES:   O=C(CC(C)C1CCC(CC1)C)C
InChI:   InChI=1/C12H22O/c1-9-4-6-12(7-5-9)10(2)8-11(3)13/h9-10,12H,4-8H2,1-3H3/t9-,10-,12+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.307 g/mol  logS: -4.1581  SlogP: 3.4279  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.120937  Sterimol/B1: 1.969  Sterimol/B2: 3.30644  Sterimol/B3: 4.60439
  Sterimol/B4: 4.84029  Sterimol/L: 12.4634 
 
 Surface and Volume Properties
  Accessible surface: 413.049  Positive charged surface: 298.557  Negative charged surface: 114.493  Volume: 211.125
  Hydrophobic surface: 347.032  Hydrophilic surface: 66.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.