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ACROSORGANICS-ZINC04261980

 MMsINC code: MMs00017080
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)=74.6191 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: 0.18885  Sterimol/B1: 2.58832  Sterimol/B2: 2.84448  Sterimol/B3: 3.63834
  Sterimol/B4: 6.21768  Sterimol/L: 12.1305 
 
 Surface and Volume Properties
  Accessible surface: 420.223  Positive charged surface: 321.271  Negative charged surface: 98.952  Volume: 202.125
  Hydrophobic surface: 238.868  Hydrophilic surface: 181.355
 
 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


MMs00017081
ACROSORGANICS-ZINC04261980