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NCID-ZINC01599650

 MMsINC code: MMs02252906
Type: Neutral
Formula: C13H21NO2
SMILES:   OC(C(NCCO)(CC)C)c1ccccc1
InChI:   InChI=1/C13H21NO2/c1-3-13(2,14-9-10-15)12(16)11-7-5-4-6-8-11/h4-8,12,14-16H,3,9-10H2,1-2H3/t12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.316 g/mol  logS: -1.57649  SlogP: 1.5661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24945  Sterimol/B1: 2.14071  Sterimol/B2: 2.43136  Sterimol/B3: 5.11321
  Sterimol/B4: 7.73626  Sterimol/L: 11.1368 
 
 Surface and Volume Properties
  Accessible surface: 439.729  Positive charged surface: 296.912  Negative charged surface: 142.817  Volume: 237.375
  Hydrophobic surface: 324.897  Hydrophilic surface: 114.832
 
 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


MMs02252907
NCID-ZINC01599650