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AURORAFEINCHEMIE-ZINC02077884

 MMsINC code: MMs00449359
Type: Neutral
Formula: C13H24O
SMILES:   O=C1CCC(CC1C(C(C)C)(C)C)C
InChI:   InChI=1/C13H24O/c1-9(2)13(4,5)11-8-10(3)6-7-12(11)14/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)=76.3794 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: 0.284599  Sterimol/B1: 2.73312  Sterimol/B2: 2.91436  Sterimol/B3: 5.08164
  Sterimol/B4: 5.23414  Sterimol/L: 11.238 
 
 Surface and Volume Properties
  Accessible surface: 399.864  Positive charged surface: 278.216  Negative charged surface: 121.648  Volume: 225.75
  Hydrophobic surface: 297.864  Hydrophilic surface: 102
 
 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.