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PUBCHEM-ZINC02023247

 MMsINC code: MMs02857206
Type: Neutral
Formula: C11H25NO2
SMILES:   OC(C(NCCC)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/t10-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.326 g/mol  logS: -1.55602  SlogP: 1.2881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827281  Sterimol/B1: 3.1082  Sterimol/B2: 3.38739  Sterimol/B3: 3.75626
  Sterimol/B4: 7.62839  Sterimol/L: 13.877 
 
 Surface and Volume Properties
  Accessible surface: 487.266  Positive charged surface: 384.267  Negative charged surface: 102.999  Volume: 231.875
  Hydrophobic surface: 343.699  Hydrophilic surface: 143.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02857207
PUBCHEM-ZINC02023247