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NCID-ZINC01648968

 MMsINC code: MMs02289004
Type: Neutral
Formula: C12H27NO
SMILES:   OCCCCCCN(CCC)CCC
InChI:   InChI=1/C12H27NO/c1-3-9-13(10-4-2)11-7-5-6-8-12-14/h14H,3-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.3655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.354 g/mol  logS: -1.15093  SlogP: 2.6611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486991  Sterimol/B1: 2.41854  Sterimol/B2: 2.9028  Sterimol/B3: 3.26507
  Sterimol/B4: 8.56435  Sterimol/L: 15.3915 
 
 Surface and Volume Properties
  Accessible surface: 512.68  Positive charged surface: 419.272  Negative charged surface: 93.4078  Volume: 243.25
  Hydrophobic surface: 411.797  Hydrophilic surface: 100.883
 
 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


MMs02289005
NCID-ZINC01648968