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ACROSORGANICS-ZINC00406955

 MMsINC code: MMs00007834
Type: Neutral
Formula: C5H10O2
SMILES:   OC1CC(O)CC1
InChI:   InChI=1/C5H10O2/c6-4-1-2-5(7)3-4/h4-7H,1-3H2/t4-,5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.0136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.133 g/mol  logS: 0.06039  SlogP: -0.1079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257318  Sterimol/B1: 2.2258  Sterimol/B2: 2.75237  Sterimol/B3: 3.04445
  Sterimol/B4: 4.7255  Sterimol/L: 8.58692 
 
 Surface and Volume Properties
  Accessible surface: 274.074  Positive charged surface: 209.785  Negative charged surface: 64.2885  Volume: 105.125
  Hydrophobic surface: 172.983  Hydrophilic surface: 101.091
 
 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.