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PUBCHEM-ZINC03794114

 MMsINC code: MMs03076347
Type: Neutral
Formula: C6H13NO3
SMILES:   OC1C(N(CC1O)C)CO
InChI:   InChI=1/C6H13NO3/c1-7-2-5(9)6(10)4(7)3-8/h4-6,8-10H,2-3H2,1H3/t4-,5-,6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.174 g/mol  logS: 0.97035  SlogP: -1.9855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.322628  Sterimol/B1: 2.45262  Sterimol/B2: 3.19159  Sterimol/B3: 3.77158
  Sterimol/B4: 5.66997  Sterimol/L: 9.07088 
 
 Surface and Volume Properties
  Accessible surface: 326.5  Positive charged surface: 278.392  Negative charged surface: 48.1079  Volume: 143.25
  Hydrophobic surface: 184.166  Hydrophilic surface: 142.334
 
 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


MMs03076348
PUBCHEM-ZINC03794114