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ENAMINE-ZINC04640521

 MMsINC code: MMs01550754
Type: Tautomer
Formula: C9H14O2
SMILES:   OC=1CC(CC(=O)C=1)CCC
InChI:   InChI=1/C9H14O2/c1-2-3-7-4-8(10)6-9(11)5-7/h6-7,10H,2-5H2,1H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.2571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.209 g/mol  logS: -1.7619  SlogP: 2.2075  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0780542  Sterimol/B1: 2.96958  Sterimol/B2: 3.00037  Sterimol/B3: 3.47582
  Sterimol/B4: 4.6793  Sterimol/L: 11.6582 
 
 Surface and Volume Properties
  Accessible surface: 354.491  Positive charged surface: 230.436  Negative charged surface: 124.056  Volume: 163.125
  Hydrophobic surface: 236.068  Hydrophilic surface: 118.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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MMs01550752
ENAMINE-ZINC04640521