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AURORAFEINCHEMIE-ZINC02077788

 MMsINC code: MMs00449356
Type: Neutral
Formula: C13H24O
SMILES:   O=C1CCC(CC1C)C(C(C)C)(C)C
InChI:   InChI=1/C13H24O/c1-9(2)13(4,5)11-6-7-12(14)10(3)8-11/h9-11H,6-8H2,1-5H3/t10-,11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.334 g/mol  logS: -4.04642  SlogP: 3.6739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207402  Sterimol/B1: 2.7065  Sterimol/B2: 3.25849  Sterimol/B3: 4.05958
  Sterimol/B4: 5.54081  Sterimol/L: 12.0972 
 
 Surface and Volume Properties
  Accessible surface: 405.806  Positive charged surface: 278.08  Negative charged surface: 127.726  Volume: 225.25
  Hydrophobic surface: 285.626  Hydrophilic surface: 120.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.