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PUBCHEM-ZINC03634384

 MMsINC code: MMs03028875
Type: Ionized
Formula: C10H20NO2+
SMILES:   O1CCCC([NH+]2CCCCC2)C1O
InChI:   InChI=1/C10H19NO2/c12-10-9(5-4-8-13-10)11-6-2-1-3-7-11/h9-10,12H,1-8H2/p+1/t9-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=23.7395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.275 g/mol  logS: -0.5914  SlogP: -0.4474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122152  Sterimol/B1: 3.21237  Sterimol/B2: 3.27647  Sterimol/B3: 3.4983
  Sterimol/B4: 3.88798  Sterimol/L: 12.1501 
 
 Surface and Volume Properties
  Accessible surface: 388.432  Positive charged surface: 334.14  Negative charged surface: 54.2919  Volume: 196.5
  Hydrophobic surface: 325.68  Hydrophilic surface: 62.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03028874
PUBCHEM-ZINC03634384