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AURORAFEINCHEMIE-ZINC04071969

 MMsINC code: MMs00465680
Type: Neutral
Formula: C10H18O2
SMILES:   OC1CC(CC(=O)C1C(C)C)C
InChI:   InChI=1/C10H18O2/c1-6(2)10-8(11)4-7(3)5-9(10)12/h6-8,10-11H,4-5H2,1-3H3/t7-,8+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.252 g/mol  logS: -1.783  SlogP: 1.6185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213338  Sterimol/B1: 2.01406  Sterimol/B2: 3.54179  Sterimol/B3: 3.91947
  Sterimol/B4: 4.66044  Sterimol/L: 9.94584 
 
 Surface and Volume Properties
  Accessible surface: 356.906  Positive charged surface: 260.735  Negative charged surface: 96.1705  Volume: 180.875
  Hydrophobic surface: 254.48  Hydrophilic surface: 102.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.