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NCID-ZINC02014674

 MMsINC code: MMs02377452
Type: Neutral
Formula: C8H17NO
SMILES:   OCCCC1NCCCC1
InChI:   InChI=1/C8H17NO/c10-7-3-5-8-4-1-2-6-9-8/h8-10H,1-7H2/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.44514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -0.31263  SlogP: 0.901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901877  Sterimol/B1: 2.57329  Sterimol/B2: 2.87144  Sterimol/B3: 3.18035
  Sterimol/B4: 4.83128  Sterimol/L: 12.2103 
 
 Surface and Volume Properties
  Accessible surface: 362.475  Positive charged surface: 308.718  Negative charged surface: 53.7566  Volume: 162
  Hydrophobic surface: 292.892  Hydrophilic surface: 69.583
 
 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


MMs02377453
NCID-ZINC02014674