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NCID-ZINC01676963

 MMsINC code: MMs02312060
Type: Tautomer
Formula: C12H20O2
SMILES:   OC(=O)\C=C/CC(CCC=C(C)C)C
InChI:   InChI=1/C12H20O2/c1-10(2)6-4-7-11(3)8-5-9-12(13)14/h5-6,9,11H,4,7-8H2,1-3H3,(H,13,14)/b9-5-/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.29 g/mol  logS: -3.81253  SlogP: 3.3998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088871  Sterimol/B1: 1.969  Sterimol/B2: 3.26421  Sterimol/B3: 3.46267
  Sterimol/B4: 7.09495  Sterimol/L: 14.1191 
 
 Surface and Volume Properties
  Accessible surface: 462.531  Positive charged surface: 304.168  Negative charged surface: 158.364  Volume: 220
  Hydrophobic surface: 324.682  Hydrophilic surface: 137.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs02312059
NCID-ZINC01676963