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NCID-ZINC01715024

 MMsINC code: MMs02341009
Type: Neutral
Formula: C11H18O
SMILES:   O=C1CC2(C(CC1)CCCC2)C
InChI:   InChI=1/C11H18O/c1-11-7-3-2-4-9(11)5-6-10(12)8-11/h9H,2-8H2,1H3/t9-,11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.264 g/mol  logS: -3.22739  SlogP: 2.9359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.283388  Sterimol/B1: 1.969  Sterimol/B2: 3.07295  Sterimol/B3: 4.71655
  Sterimol/B4: 4.9384  Sterimol/L: 10.024 
 
 Surface and Volume Properties
  Accessible surface: 350.156  Positive charged surface: 251.689  Negative charged surface: 98.467  Volume: 182.25
  Hydrophobic surface: 295.222  Hydrophilic surface: 54.934
 
 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.