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NCID-ZINC05134020

 MMsINC code: MMs02444490
Type: Ionized
Formula: C10H20NO+
SMILES:   OC1CC2C(CC1[NH3+])CCCC2
InChI:   InChI=1/C10H19NO/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h7-10,12H,1-6,11H2/p+1/t7-,8-,9+,10+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.5524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.276 g/mol  logS: -1.96973  SlogP: 0.558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111018  Sterimol/B1: 2.69451  Sterimol/B2: 3.1071  Sterimol/B3: 3.13344
  Sterimol/B4: 4.97553  Sterimol/L: 10.8675 
 
 Surface and Volume Properties
  Accessible surface: 374.882  Positive charged surface: 329.068  Negative charged surface: 45.8138  Volume: 188
  Hydrophobic surface: 269.887  Hydrophilic surface: 104.995
 
 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:


MMs02444489
NCID-ZINC05134020