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PUBCHEM-ZINC05211465

 MMsINC code: MMs03224330
Type: Neutral
Formula: C6H12O2
SMILES:   O1C(CCC1C)CO
InChI:   InChI=1/C6H12O2/c1-5-2-3-6(4-7)8-5/h5-7H,2-4H2,1H3/t5-,6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.9248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.16 g/mol  logS: -0.41023  SlogP: 0.5462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146039  Sterimol/B1: 2.50028  Sterimol/B2: 2.55602  Sterimol/B3: 3.2663
  Sterimol/B4: 4.77798  Sterimol/L: 9.88172 
 
 Surface and Volume Properties
  Accessible surface: 311.417  Positive charged surface: 245.391  Negative charged surface: 66.0263  Volume: 123.125
  Hydrophobic surface: 223.812  Hydrophilic surface: 87.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.