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PUBCHEM-ZINC02044804

 MMsINC code: MMs02864467
Type: Neutral
Formula: C7H17NO
SMILES:   OCC(NC(C)C)CC
InChI:   InChI=1/C7H17NO/c1-4-7(5-9)8-6(2)3/h6-9H,4-5H2,1-3H3/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.1563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.219 g/mol  logS: -0.33834  SlogP: 0.7553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207115  Sterimol/B1: 1.969  Sterimol/B2: 2.72918  Sterimol/B3: 3.2458
  Sterimol/B4: 6.50748  Sterimol/L: 9.53996 
 
 Surface and Volume Properties
  Accessible surface: 343.989  Positive charged surface: 263.759  Negative charged surface: 80.2307  Volume: 156.875
  Hydrophobic surface: 230.473  Hydrophilic surface: 113.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02864468
PUBCHEM-ZINC02044804