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PUBCHEM-ZINC05849023

 MMsINC code: MMs03415614
Type: Neutral
Formula: C9H17NO
SMILES:   OC1C2NCCCC2CCC1
InChI:   InChI=1/C9H17NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h7-11H,1-6H2/t7-,8-,9+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.241 g/mol  logS: -0.5378  SlogP: 0.8994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27666  Sterimol/B1: 2.5495  Sterimol/B2: 2.70918  Sterimol/B3: 3.62505
  Sterimol/B4: 5.44142  Sterimol/L: 9.71582 
 
 Surface and Volume Properties
  Accessible surface: 338.918  Positive charged surface: 279.352  Negative charged surface: 59.5654  Volume: 164.875
  Hydrophobic surface: 277.823  Hydrophilic surface: 61.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03415615
PUBCHEM-ZINC05849023