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ACROSORGANICS-ZINC04261981

 MMsINC code: MMs00017082
Type: Neutral
Formula: C9H21NO3
SMILES:   OC(CN(CC(O)C)CC(O)C)C
InChI:   InChI=1/C9H21NO3/c1-7(11)4-10(5-8(2)12)6-9(3)13/h7-9,11-13H,4-6H2,1-3H3/t7-,8-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=83.8455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.271 g/mol  logS: 0.13756  SlogP: -0.5692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177395  Sterimol/B1: 2.48154  Sterimol/B2: 2.85245  Sterimol/B3: 3.6101
  Sterimol/B4: 6.71008  Sterimol/L: 12.0746 
 
 Surface and Volume Properties
  Accessible surface: 419.162  Positive charged surface: 331.381  Negative charged surface: 87.781  Volume: 202
  Hydrophobic surface: 247.671  Hydrophilic surface: 171.491
 
 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


MMs00017083
ACROSORGANICS-ZINC04261981