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NCID-ZINC01580307

 MMsINC code: MMs02237933
Type: Ionized
Formula: C10H22NO+
SMILES:   OCCCC1[NH2+]CC(CC1)CC
InChI:   InChI=1/C10H21NO/c1-2-9-5-6-10(11-8-9)4-3-7-12/h9-12H,2-8H2,1H3/p+1/t9-,10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.4993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.292 g/mol  logS: -1.00523  SlogP: 0.5109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068173  Sterimol/B1: 2.42834  Sterimol/B2: 2.63602  Sterimol/B3: 3.14909
  Sterimol/B4: 5.20784  Sterimol/L: 14.0303 
 
 Surface and Volume Properties
  Accessible surface: 417.364  Positive charged surface: 351.173  Negative charged surface: 66.1913  Volume: 200.375
  Hydrophobic surface: 318.239  Hydrophilic surface: 99.125
 
 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:


MMs02237932
NCID-ZINC01580307