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NCID-ZINC01577468

 MMsINC code: MMs02235686
Type: Neutral
Formula: C11H20O
SMILES:   O=C1CCC(CC1)C(CCC)C
InChI:   InChI=1/C11H20O/c1-3-4-9(2)10-5-7-11(12)8-6-10/h9-10H,3-8H2,1-2H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.6704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.28 g/mol  logS: -3.32943  SlogP: 3.1819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0900104  Sterimol/B1: 2.68308  Sterimol/B2: 3.09087  Sterimol/B3: 3.29721
  Sterimol/B4: 5.10447  Sterimol/L: 12.7896 
 
 Surface and Volume Properties
  Accessible surface: 394.766  Positive charged surface: 280.754  Negative charged surface: 114.012  Volume: 194.75
  Hydrophobic surface: 308.4  Hydrophilic surface: 86.366
 
 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.