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NCID-ZINC01613630

 MMsINC code: MMs02263717
Type: Neutral
Formula: C9H12O
SMILES:   OCc1c(cccc1C)C
InChI:   InChI=1/C9H12O/c1-7-4-3-5-8(2)9(7)6-10/h3-5,10H,6H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.1371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.194 g/mol  logS: -2.10374  SlogP: 2.06214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893725  Sterimol/B1: 2.52537  Sterimol/B2: 2.94543  Sterimol/B3: 4.30132
  Sterimol/B4: 5.38275  Sterimol/L: 9.49348 
 
 Surface and Volume Properties
  Accessible surface: 332.286  Positive charged surface: 210.793  Negative charged surface: 121.493  Volume: 150.375
  Hydrophobic surface: 276.695  Hydrophilic surface: 55.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.