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PUBCHEM-ZINC00406017

 MMsINC code: MMs02677101
Type: Neutral
Formula: C8H12O3
SMILES:   o1cccc1COCC(O)C
InChI:   InChI=1/C8H12O3/c1-7(9)5-10-6-8-3-2-4-11-8/h2-4,7,9H,5-6H2,1H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.5672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.181 g/mol  logS: -1.37732  SlogP: 1.4434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136514  Sterimol/B1: 2.13595  Sterimol/B2: 2.9577  Sterimol/B3: 3.79859
  Sterimol/B4: 4.96186  Sterimol/L: 11.2548 
 
 Surface and Volume Properties
  Accessible surface: 377.317  Positive charged surface: 242.174  Negative charged surface: 135.143  Volume: 158.5
  Hydrophobic surface: 285.761  Hydrophilic surface: 91.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.