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NCID-ZINC01693362

 MMsINC code: MMs02324858
Type: Neutral
Formula: C9H12O
SMILES:   O(CC)c1cc(ccc1)C
InChI:   InChI=1/C9H12O/c1-3-10-9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.1743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.194 g/mol  logS: -2.23639  SlogP: 2.39372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281608  Sterimol/B1: 2.37599  Sterimol/B2: 2.51042  Sterimol/B3: 2.84779
  Sterimol/B4: 5.1327  Sterimol/L: 11.9187 
 
 Surface and Volume Properties
  Accessible surface: 352.056  Positive charged surface: 230.673  Negative charged surface: 121.383  Volume: 154.125
  Hydrophobic surface: 321.56  Hydrophilic surface: 30.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.