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NCID-ZINC05541571

 MMsINC code: MMs02472074
Type: Neutral
Formula: C6H10O2
SMILES:   OC1CC=CCC1O
InChI:   InChI=1/C6H10O2/c7-5-3-1-2-4-6(5)8/h1-2,5-8H,3-4H2/t5-,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.3831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.144 g/mol  logS: 0.39604  SlogP: 0.0582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193476  Sterimol/B1: 2.68291  Sterimol/B2: 3.09722  Sterimol/B3: 3.68406
  Sterimol/B4: 4.19016  Sterimol/L: 7.7483 
 
 Surface and Volume Properties
  Accessible surface: 285.38  Positive charged surface: 204.571  Negative charged surface: 80.8091  Volume: 116.75
  Hydrophobic surface: 158.93  Hydrophilic surface: 126.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.