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PUBCHEM-ZINC01842242

 MMsINC code: MMs02822119
Type: Neutral
Formula: C10H12O3
SMILES:   O1CC1C(O)c1ccc(OC)cc1
InChI:   InChI=1/C10H12O3/c1-12-8-4-2-7(3-5-8)10(11)9-6-13-9/h2-5,9-11H,6H2,1H3/t9-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.203 g/mol  logS: -1.49776  SlogP: 1.2229  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0675535  Sterimol/B1: 2.72591  Sterimol/B2: 2.72929  Sterimol/B3: 3.69391
  Sterimol/B4: 4.69667  Sterimol/L: 13.0508 
 
 Surface and Volume Properties
  Accessible surface: 389.608  Positive charged surface: 242.912  Negative charged surface: 146.696  Volume: 179.625
  Hydrophobic surface: 316.483  Hydrophilic surface: 73.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.