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PUBCHEM-ZINC05514839

 MMsINC code: MMs03294255
Type: Neutral
Formula: C9H18O
SMILES:   O1CCC(CCCC)C1C
InChI:   InChI=1/C9H18O/c1-3-4-5-9-6-7-10-8(9)2/h8-9H,3-7H2,1-2H3/t8-,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.7023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.242 g/mol  logS: -2.3602  SlogP: 2.6016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994568  Sterimol/B1: 2.531  Sterimol/B2: 3.31363  Sterimol/B3: 3.89205
  Sterimol/B4: 4.12393  Sterimol/L: 11.5546 
 
 Surface and Volume Properties
  Accessible surface: 369.458  Positive charged surface: 294.527  Negative charged surface: 74.9306  Volume: 169.625
  Hydrophobic surface: 309.325  Hydrophilic surface: 60.133
 
 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.