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ASINEX-ZINC02386581

 MMsINC code: MMs00270700
Type: Ionized
Formula: C9H18NO2+
SMILES:   O1CCCCC1OC1CC[NH2+]C1
InChI:   InChI=1/C9H17NO2/c1-2-6-11-9(3-1)12-8-4-5-10-7-8/h8-10H,1-7H2/p+1/t8-,9+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.6452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.248 g/mol  logS: -0.60386  SlogP: -0.1347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841375  Sterimol/B1: 2.94487  Sterimol/B2: 3.07501  Sterimol/B3: 3.09097
  Sterimol/B4: 4.73723  Sterimol/L: 12.1047 
 
 Surface and Volume Properties
  Accessible surface: 391.02  Positive charged surface: 354.58  Negative charged surface: 36.4402  Volume: 178.5
  Hydrophobic surface: 325.204  Hydrophilic surface: 65.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00270699
ASINEX-ZINC02386581