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ACROSORGANICS-ZINC01587608

 MMsINC code: MMs00009605
Type: Neutral
Formula: C6H15NO
SMILES:   O(C(C)C)CCCN
InChI:   InChI=1/C6H15NO/c1-6(2)8-5-3-4-7/h6H,3-5,7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.20831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.192 g/mol  logS: -0.28073  SlogP: 0.7602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823357  Sterimol/B1: 2.46363  Sterimol/B2: 2.76075  Sterimol/B3: 2.96243
  Sterimol/B4: 4.65959  Sterimol/L: 11.7241 
 
 Surface and Volume Properties
  Accessible surface: 343.521  Positive charged surface: 276.244  Negative charged surface: 67.277  Volume: 141
  Hydrophobic surface: 228.541  Hydrophilic surface: 114.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00009606
ACROSORGANICS-ZINC01587608