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NCID-ZINC01724950

 MMsINC code: MMs02348876
Type: Neutral
Formula: C10H12O2
SMILES:   O=C1C23C(C1)(CC2)C(=O)CCC3
InChI:   InChI=1/C10H12O2/c11-7-2-1-3-9-4-5-10(7,9)6-8(9)12/h1-6H2/t9-,10+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.1052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.204 g/mol  logS: -0.53276  SlogP: 1.4788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.542732  Sterimol/B1: 3.23707  Sterimol/B2: 3.39596  Sterimol/B3: 3.79857
  Sterimol/B4: 4.84895  Sterimol/L: 8.5287 
 
 Surface and Volume Properties
  Accessible surface: 329.346  Positive charged surface: 117.648  Negative charged surface: 95.4927  Volume: 161.625
  Hydrophobic surface: 248.551  Hydrophilic surface: 80.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.