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NCID-ZINC01588849

 MMsINC code: MMs02244284
Type: Ionized
Formula: C11H22NO+
SMILES:   OC1CCCC1[NH2+]C1CCCCC1
InChI:   InChI=1/C11H21NO/c13-11-8-4-7-10(11)12-9-5-2-1-3-6-9/h9-13H,1-8H2/p+1/t10-,11+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.3624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.303 g/mol  logS: -1.35584  SlogP: 0.7959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112508  Sterimol/B1: 3.15058  Sterimol/B2: 3.38228  Sterimol/B3: 3.42023
  Sterimol/B4: 4.0199  Sterimol/L: 12.4105 
 
 Surface and Volume Properties
  Accessible surface: 413.304  Positive charged surface: 346.594  Negative charged surface: 66.7093  Volume: 205.625
  Hydrophobic surface: 359.688  Hydrophilic surface: 53.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02244283
NCID-ZINC01588849