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LOPAC-ZINC03870796

 MMsINC code: MMs02125910
Type: Ionized
Formula: C10H22NO+
SMILES:   OC(C[NH3+])C1CCCCCCC1
InChI:   InChI=1/C10H21NO/c11-8-10(12)9-6-4-2-1-3-5-7-9/h9-10,12H,1-8,11H2/p+1/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.3234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.292 g/mol  logS: -2.25978  SlogP: 0.9497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157849  Sterimol/B1: 2.17609  Sterimol/B2: 3.90138  Sterimol/B3: 4.44395
  Sterimol/B4: 4.46657  Sterimol/L: 11.0857 
 
 Surface and Volume Properties
  Accessible surface: 386.831  Positive charged surface: 338.013  Negative charged surface: 48.8182  Volume: 196.5
  Hydrophobic surface: 284.746  Hydrophilic surface: 102.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02125909
LOPAC-ZINC03870796