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NCID-ZINC01644083

 MMsINC code: MMs02285310
Type: Neutral
Formula: C13H19NO2
SMILES:   O(C)c1ccc(cc1)C(O)C1NCCCC1
InChI:   InChI=1/C13H19NO2/c1-16-11-7-5-10(6-8-11)13(15)12-4-2-3-9-14-12/h5-8,12-15H,2-4,9H2,1H3/t12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.3 g/mol  logS: -1.72737  SlogP: 1.9662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121858  Sterimol/B1: 2.41234  Sterimol/B2: 3.83664  Sterimol/B3: 4.73492
  Sterimol/B4: 4.8336  Sterimol/L: 14.2372 
 
 Surface and Volume Properties
  Accessible surface: 451.674  Positive charged surface: 344.444  Negative charged surface: 107.23  Volume: 230.5
  Hydrophobic surface: 394.562  Hydrophilic surface: 57.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02285311
NCID-ZINC01644083