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ACROSORGANICS-ZINC02504422

 MMsINC code: MMs00013668
Type: Neutral
Formula: C9H12O
SMILES:   OCc1cc(ccc1C)C
InChI:   InChI=1/C9H12O/c1-7-3-4-8(2)9(5-7)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)=30.4473 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: 0.044967  Sterimol/B1: 2.5122  Sterimol/B2: 2.5148  Sterimol/B3: 4.22625
  Sterimol/B4: 4.87765  Sterimol/L: 9.69458 
 
 Surface and Volume Properties
  Accessible surface: 339.833  Positive charged surface: 220.129  Negative charged surface: 119.704  Volume: 151.5
  Hydrophobic surface: 285.838  Hydrophilic surface: 53.995
 
 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.