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PUBCHEM-ZINC02504594

 MMsINC code: MMs02890086
Type: Neutral
Formula: C5H10O4
SMILES:   O1C(CO)C(O)CC1O
InChI:   InChI=1/C5H10O4/c6-2-4-3(7)1-5(8)9-4/h3-8H,1-2H2/t3-,4+,5+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.4482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.131 g/mol  logS: 0.6431  SlogP: -1.5531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184027  Sterimol/B1: 2.54872  Sterimol/B2: 3.62336  Sterimol/B3: 3.70611
  Sterimol/B4: 4.46578  Sterimol/L: 9.01095 
 
 Surface and Volume Properties
  Accessible surface: 304.954  Positive charged surface: 227.388  Negative charged surface: 77.5663  Volume: 120.25
  Hydrophobic surface: 134.911  Hydrophilic surface: 170.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.