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ACROSORGANICS-ZINC01841184

MMsINC code: MMs00011977

Type: Neutral
Formula: C5H13NO
SMILES:   OCCCCCN
InChI:   InChI=1/C5H13NO/c6-4-2-1-3-5-7/h7H,1-6H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=-1.47489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 103.165 g/mol  logS: 0.31533  SlogP: 0.1077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651648  Sterimol/B1: 2.32694  Sterimol/B2: 2.49922  Sterimol/B3: 2.60245
  Sterimol/B4: 3.15394  Sterimol/L: 11.6383 
 
 Surface and Volume Properties
  Accessible surface: 313.529  Positive charged surface: 263.933  Negative charged surface: 49.5967  Volume: 121
  Hydrophobic surface: 190.302  Hydrophilic surface: 123.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00011978
ACROSORGANICS-ZINC01841184