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NCID-ZINC05217947

 MMsINC code: MMs02450199
Type: Neutral
Formula: C11H21NO
SMILES:   O=C(N1C(CCCC1C)C)CCC
InChI:   InChI=1/C11H21NO/c1-4-6-11(13)12-9(2)7-5-8-10(12)3/h9-10H,4-8H2,1-3H3/t9-,10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.295 g/mol  logS: -1.79004  SlogP: 2.576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143628  Sterimol/B1: 3.215  Sterimol/B2: 3.87359  Sterimol/B3: 3.97321
  Sterimol/B4: 5.09142  Sterimol/L: 12.1683 
 
 Surface and Volume Properties
  Accessible surface: 410.672  Positive charged surface: 311.012  Negative charged surface: 99.6595  Volume: 206.5
  Hydrophobic surface: 334.919  Hydrophilic surface: 75.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.