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ACROSORGANICS-ZINC02568007

 MMsINC code: MMs00014534
Type: Neutral
Formula: C6H10O
SMILES:   OC(CC=C)C=C
InChI:   InChI=1/C6H10O/c1-3-5-6(7)4-2/h3-4,6-7H,1-2,5H2/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.3173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 98.145 g/mol  logS: -0.57583  SlogP: 1.1094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124381  Sterimol/B1: 2.48661  Sterimol/B2: 2.62253  Sterimol/B3: 3.22672
  Sterimol/B4: 3.50239  Sterimol/L: 10.4892 
 
 Surface and Volume Properties
  Accessible surface: 293.549  Positive charged surface: 174.349  Negative charged surface: 119.2  Volume: 117.25
  Hydrophobic surface: 160.352  Hydrophilic surface: 133.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.