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PUBCHEM-ZINC02023260

MMsINC code: MMs02857219

Type: Ionized
Formula: C11H26NO2+
SMILES:   OC(C([NH2+]CCC)CCCCC)CO
InChI:   InChI=1/C11H25NO2/c1-3-5-6-7-10(11(14)9-13)12-8-4-2/h10-14H,3-9H2,1-2H3/p+1/t10-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=15.4748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.334 g/mol  logS: -1.53163  SlogP: 0.2619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730278  Sterimol/B1: 2.82265  Sterimol/B2: 3.16833  Sterimol/B3: 4.1392
  Sterimol/B4: 7.59488  Sterimol/L: 13.8262 
 
 Surface and Volume Properties
  Accessible surface: 494.297  Positive charged surface: 405.737  Negative charged surface: 88.5598  Volume: 234.875
  Hydrophobic surface: 358.653  Hydrophilic surface: 135.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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MMs02857218
PUBCHEM-ZINC02023260