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NCID-ZINC05496825

 MMsINC code: MMs02468147
Type: Neutral
Formula: C9H17NO
SMILES:   O1CN2C(CCCC2C)C1C
InChI:   InChI=1/C9H17NO/c1-7-4-3-5-9-8(2)11-6-10(7)9/h7-9H,3-6H2,1-2H3/t7-,8+,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.5296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.241 g/mol  logS: -0.89398  SlogP: 1.6056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22025  Sterimol/B1: 2.68954  Sterimol/B2: 2.94666  Sterimol/B3: 3.6698
  Sterimol/B4: 5.79724  Sterimol/L: 10.1345 
 
 Surface and Volume Properties
  Accessible surface: 348.602  Positive charged surface: 276.35  Negative charged surface: 72.2525  Volume: 168.625
  Hydrophobic surface: 279.408  Hydrophilic surface: 69.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.