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NCID-ZINC01683931

 MMsINC code: MMs02317454
Type: Neutral
Formula: C10H18O
SMILES:   O=C(CC(C)C)C1CCCC1
InChI:   InChI=1/C10H18O/c1-8(2)7-10(11)9-5-3-4-6-9/h8-9H,3-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.6052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.253 g/mol  logS: -2.50076  SlogP: 2.7918  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.139309  Sterimol/B1: 2.62459  Sterimol/B2: 3.42106  Sterimol/B3: 3.69065
  Sterimol/B4: 4.0806  Sterimol/L: 12.0416 
 
 Surface and Volume Properties
  Accessible surface: 379.889  Positive charged surface: 286.704  Negative charged surface: 93.1847  Volume: 179.25
  Hydrophobic surface: 324.633  Hydrophilic surface: 55.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.