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ENAMINE-ZINC06293201

 MMsINC code: MMs01660609
Type: Tautomer
Formula: C9H19NO3
SMILES:   OCC1CCCN(C1)CC(O)CO
InChI:   InChI=1/C9H19NO3/c11-6-8-2-1-3-10(4-8)5-9(13)7-12/h8-9,11-13H,1-7H2/t8-,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.2451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.255 g/mol  logS: 0.49048  SlogP: -0.9561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853828  Sterimol/B1: 2.50331  Sterimol/B2: 3.2018  Sterimol/B3: 3.20343
  Sterimol/B4: 5.6579  Sterimol/L: 13.9213 
 
 Surface and Volume Properties
  Accessible surface: 410.93  Positive charged surface: 342.48  Negative charged surface: 68.4494  Volume: 191.875
  Hydrophobic surface: 266.579  Hydrophilic surface: 144.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs01660608
ENAMINE-ZINC06293201