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PUBCHEM-ZINC06021130

 MMsINC code: MMs03496362
Type: Neutral
Formula: C6H13NO3
SMILES:   OC(C(N)CC=O)C(O)C
InChI:   InChI=1/C6H13NO3/c1-4(9)6(10)5(7)2-3-8/h3-6,9-10H,2,7H2,1H3/t4-,5-,6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.8474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.174 g/mol  logS: 0.8815  SlogP: -1.3556  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.171246  Sterimol/B1: 3.00019  Sterimol/B2: 3.2255  Sterimol/B3: 3.57439
  Sterimol/B4: 3.62897  Sterimol/L: 11.2289 
 
 Surface and Volume Properties
  Accessible surface: 333.359  Positive charged surface: 229.492  Negative charged surface: 103.867  Volume: 146
  Hydrophobic surface: 139.244  Hydrophilic surface: 194.115
 
 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


MMs03496363
PUBCHEM-ZINC06021130