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PUBCHEM-ZINC06613653

 MMsINC code: MMs03818730
Type: Neutral
Formula: C5H11NO3
SMILES:   OC1C(O)CNCC1O
InChI:   InChI=1/C5H11NO3/c7-3-1-6-2-4(8)5(3)9/h3-9H,1-2H2/t3-,4-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.147 g/mol  logS: 1.1013  SlogP: -2.3277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.290433  Sterimol/B1: 2.91904  Sterimol/B2: 2.92917  Sterimol/B3: 3.17822
  Sterimol/B4: 5.35772  Sterimol/L: 8.15321 
 
 Surface and Volume Properties
  Accessible surface: 298.204  Positive charged surface: 242.873  Negative charged surface: 55.3312  Volume: 121.125
  Hydrophobic surface: 132.208  Hydrophilic surface: 165.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.