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PUBCHEM-ZINC05751422

 MMsINC code: MMs03370823
Type: Neutral
Formula: C9H21NO3
SMILES:   OCC(N(C(CO)C)C(CO)C)C
InChI:   InChI=1/C9H21NO3/c1-7(4-11)10(8(2)5-12)9(3)6-13/h7-9,11-13H,4-6H2,1-3H3/t7-,8-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.797 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: 0.41685  Sterimol/B1: 2.08181  Sterimol/B2: 2.64509  Sterimol/B3: 4.46633
  Sterimol/B4: 6.66778  Sterimol/L: 9.46143 
 
 Surface and Volume Properties
  Accessible surface: 385.757  Positive charged surface: 306.715  Negative charged surface: 79.0426  Volume: 195.625
  Hydrophobic surface: 216.45  Hydrophilic surface: 169.307
 
 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


MMs03370824
PUBCHEM-ZINC05751422