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ACROSORGANICS-ZINC03860838

 MMsINC code: MMs00015591
Type: Neutral
Formula: C8H14O
SMILES:   O=C1C(CCCC1C)C
InChI:   InChI=1/C8H14O/c1-6-4-3-5-7(2)8(6)9/h6-7H,3-5H2,1-2H3/t6-,7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.3031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.199 g/mol  logS: -1.15687  SlogP: 2.0116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270915  Sterimol/B1: 3.01074  Sterimol/B2: 3.15836  Sterimol/B3: 3.25123
  Sterimol/B4: 4.65025  Sterimol/L: 9.14415 
 
 Surface and Volume Properties
  Accessible surface: 312.276  Positive charged surface: 224.364  Negative charged surface: 87.9116  Volume: 141.625
  Hydrophobic surface: 242.678  Hydrophilic surface: 69.598
 
 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.