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NCID-ZINC04705625

 MMsINC code: MMs02394277
Type: Neutral
Formula: C13H24O
SMILES:   O=C(CC)C1CC(CCC1C)C(C)C
InChI:   InChI=1/C13H24O/c1-5-13(14)12-8-11(9(2)3)7-6-10(12)4/h9-12H,5-8H2,1-4H3/t10-,11-,12+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.334 g/mol  logS: -4.04642  SlogP: 3.6739  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.224603  Sterimol/B1: 2.28663  Sterimol/B2: 2.50536  Sterimol/B3: 4.48524
  Sterimol/B4: 7.35722  Sterimol/L: 10.8509 
 
 Surface and Volume Properties
  Accessible surface: 423.295  Positive charged surface: 315.197  Negative charged surface: 108.098  Volume: 225.75
  Hydrophobic surface: 336.735  Hydrophilic surface: 86.56
 
 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.