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PUBCHEM-ZINC06361564

 MMsINC code: MMs03687061
Type: Neutral
Formula: C6H13NO3
SMILES:   OC1C(CNCC1O)CO
InChI:   InChI=1/C6H13NO3/c8-3-4-1-7-2-5(9)6(4)10/h4-10H,1-3H2/t4-,5+,6+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.6901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.174 g/mol  logS: 1.02497  SlogP: -2.0801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257624  Sterimol/B1: 2.55859  Sterimol/B2: 2.99965  Sterimol/B3: 3.70915
  Sterimol/B4: 4.84331  Sterimol/L: 9.78124 
 
 Surface and Volume Properties
  Accessible surface: 323.177  Positive charged surface: 277.081  Negative charged surface: 46.0955  Volume: 137.125
  Hydrophobic surface: 162.461  Hydrophilic surface: 160.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03687062
PUBCHEM-ZINC06361564