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PUBCHEM-ZINC03794114

 MMsINC code: MMs03076348
Type: Ionized
Formula: C6H13NO3
SMILES:   OC1C[NH+](C)C(CO)C1[O-]
InChI:   InChI=1/C6H12NO3/c1-7-2-5(9)6(10)4(7)3-8/h4-6,8-9H,2-3H2,1H3/q-1/p+1/t4-,5-,6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.174 g/mol  logS: 0.92322  SlogP: -2.9644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.41407  Sterimol/B1: 3.26911  Sterimol/B2: 3.44572  Sterimol/B3: 4.07713
  Sterimol/B4: 4.8329  Sterimol/L: 8.52581 
 
 Surface and Volume Properties
  Accessible surface: 317.924  Positive charged surface: 255.472  Negative charged surface: 62.4517  Volume: 140.125
  Hydrophobic surface: 171.749  Hydrophilic surface: 146.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 1  Basic groups: 1
  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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Parent related molecule:


MMs03076347
PUBCHEM-ZINC03794114