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PUBCHEM-ZINC05849023

 MMsINC code: MMs03415615
Type: Ionized
Formula: C9H18NO+
SMILES:   OC1C2[NH2+]CCCC2CCC1
InChI:   InChI=1/C9H17NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h7-11H,1-6H2/p+1/t7-,8-,9+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.0417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.249 g/mol  logS: -0.51341  SlogP: -0.1268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246293  Sterimol/B1: 2.61214  Sterimol/B2: 2.76428  Sterimol/B3: 3.53587
  Sterimol/B4: 5.48906  Sterimol/L: 9.90784 
 
 Surface and Volume Properties
  Accessible surface: 343.719  Positive charged surface: 298.541  Negative charged surface: 45.1776  Volume: 171.25
  Hydrophobic surface: 274.718  Hydrophilic surface: 69.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03415614
PUBCHEM-ZINC05849023