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AURORAFEINCHEMIE-ZINC03471216

 MMsINC code: MMs00456383
Type: Neutral
Formula: C13H15NO2
SMILES:   O(CC(O)CN)c1c2c(ccc1)cccc2
InChI:   InChI=1/C13H15NO2/c14-8-11(15)9-16-13-7-3-5-10-4-1-2-6-12(10)13/h1-7,11,15H,8-9,14H2/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.268 g/mol  logS: -2.80196  SlogP: 1.5382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268261  Sterimol/B1: 2.52717  Sterimol/B2: 3.23886  Sterimol/B3: 3.31868
  Sterimol/B4: 6.57623  Sterimol/L: 14.3355 
 
 Surface and Volume Properties
  Accessible surface: 452.206  Positive charged surface: 286.967  Negative charged surface: 154.167  Volume: 219.125
  Hydrophobic surface: 348.011  Hydrophilic surface: 104.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00456384
AURORAFEINCHEMIE-ZINC03471216