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PUBCHEM-ZINC05834107

 MMsINC code: MMs03407020
Type: Neutral
Formula: C9H19NO
SMILES:   O1C(CN(CC1C)CCC)C
InChI:   InChI=1/C9H19NO/c1-4-5-10-6-8(2)11-9(3)7-10/h8-9H,4-7H2,1-3H3/t8-,9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.257 g/mol  logS: -0.96331  SlogP: 1.5056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.092049  Sterimol/B1: 2.72807  Sterimol/B2: 3.06231  Sterimol/B3: 4.12663
  Sterimol/B4: 5.24062  Sterimol/L: 11.9212 
 
 Surface and Volume Properties
  Accessible surface: 391.725  Positive charged surface: 311.63  Negative charged surface: 80.0948  Volume: 183.5
  Hydrophobic surface: 313.065  Hydrophilic surface: 78.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03407021
PUBCHEM-ZINC05834107