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ENAMINE-ZINC02655099

 MMsINC code: MMs01278264
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8094 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: 0.0849256  Sterimol/B1: 2.50551  Sterimol/B2: 3.19347  Sterimol/B3: 3.22154
  Sterimol/B4: 5.64159  Sterimol/L: 13.9244 
 
 Surface and Volume Properties
  Accessible surface: 412.343  Positive charged surface: 341.525  Negative charged surface: 70.8182  Volume: 191.75
  Hydrophobic surface: 265.702  Hydrophilic surface: 146.641
 
 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:


MMs01278263
ENAMINE-ZINC02655099