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PUBCHEM-ZINC02555271

 MMsINC code: MMs02900351
Type: Neutral
Formula: C10H18O
SMILES:   O=C(C(CC=C(C)C)C)CC
InChI:   InChI=1/C10H18O/c1-5-10(11)9(4)7-6-8(2)3/h6,9H,5,7H2,1-4H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.1023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.253 g/mol  logS: -1.88056  SlogP: 2.9579  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103915  Sterimol/B1: 3.02196  Sterimol/B2: 3.23401  Sterimol/B3: 3.58172
  Sterimol/B4: 3.88989  Sterimol/L: 13.1706 
 
 Surface and Volume Properties
  Accessible surface: 394.762  Positive charged surface: 271.876  Negative charged surface: 122.886  Volume: 184.125
  Hydrophobic surface: 322.002  Hydrophilic surface: 72.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.