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PUBCHEM-ZINC02020665

 MMsINC code: MMs02855965
Type: Ionized
Formula: C13H20NO+
SMILES:   O(C1CCCC1)c1ccc(cc1)C([NH3+])C
InChI:   InChI=1/C13H19NO/c1-10(14)11-6-8-13(9-7-11)15-12-4-2-3-5-12/h6-10,12H,2-5,14H2,1H3/p+1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.7808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.309 g/mol  logS: -2.35892  SlogP: 2.4064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817154  Sterimol/B1: 2.57816  Sterimol/B2: 2.88659  Sterimol/B3: 4.18598
  Sterimol/B4: 4.22641  Sterimol/L: 14.4809 
 
 Surface and Volume Properties
  Accessible surface: 461.092  Positive charged surface: 354.771  Negative charged surface: 106.321  Volume: 227.125
  Hydrophobic surface: 377.926  Hydrophilic surface: 83.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02855964
PUBCHEM-ZINC02020665