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NCID-ZINC01683883

 MMsINC code: MMs02317433
Type: Tautomer
Formula: C10H14O2
SMILES:   OC1=CC2C(CC1=O)CCCC2
InChI:   InChI=1/C10H14O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h5,7-8,11H,1-4,6H2/t7-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.9648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.22 g/mol  logS: -2.17508  SlogP: 2.2075  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.35584  Sterimol/B1: 2.52378  Sterimol/B2: 2.97455  Sterimol/B3: 4.58034
  Sterimol/B4: 4.75676  Sterimol/L: 9.54431 
 
 Surface and Volume Properties
  Accessible surface: 341.852  Positive charged surface: 240.992  Negative charged surface: 100.86  Volume: 165.75
  Hydrophobic surface: 249.848  Hydrophilic surface: 92.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs02317432
NCID-ZINC01683883