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NCID-ZINC01730029

 MMsINC code: MMs02353085
Type: Neutral
Formula: C11H18O
SMILES:   O=C1CC2CCCCC2(CC1)C
InChI:   InChI=1/C11H18O/c1-11-6-3-2-4-9(11)8-10(12)5-7-11/h9H,2-8H2,1H3/t9-,11+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8082 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: 0.430863  Sterimol/B1: 2.46386  Sterimol/B2: 2.50297  Sterimol/B3: 4.70716
  Sterimol/B4: 5.71697  Sterimol/L: 9.05811 
 
 Surface and Volume Properties
  Accessible surface: 348.404  Positive charged surface: 247.99  Negative charged surface: 100.414  Volume: 180.375
  Hydrophobic surface: 292.663  Hydrophilic surface: 55.741
 
 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.