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AURORAFEINCHEMIE-ZINC04028679

 MMsINC code: MMs00463028
Type: Ionized
Formula: C10H20NO+
SMILES:   OC1CC([NH2+]C2C1CCCC2)C
InChI:   InChI=1/C10H19NO/c1-7-6-10(12)8-4-2-3-5-9(8)11-7/h7-12H,2-6H2,1H3/p+1/t7-,8+,9-,10+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.1205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.276 g/mol  logS: -1.15407  SlogP: 0.2617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18538  Sterimol/B1: 2.70405  Sterimol/B2: 3.39238  Sterimol/B3: 3.68405
  Sterimol/B4: 5.08951  Sterimol/L: 10.899 
 
 Surface and Volume Properties
  Accessible surface: 369.111  Positive charged surface: 302.145  Negative charged surface: 66.9658  Volume: 190
  Hydrophobic surface: 284.074  Hydrophilic surface: 85.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs00463027
AURORAFEINCHEMIE-ZINC04028679