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FDA-ZINC00896709

 MMsINC code: MMs01725309
Type: Neutral
Formula: C14H19NO2
SMILES:   O(C(=O)C(C1NCCCC1)c1ccccc1)C
InChI:   InChI=1/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/t12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.311 g/mol  logS: -2.22373  SlogP: 2.0853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176183  Sterimol/B1: 2.06097  Sterimol/B2: 3.80996  Sterimol/B3: 3.86533
  Sterimol/B4: 9.10498  Sterimol/L: 12.346 
 
 Surface and Volume Properties
  Accessible surface: 464.642  Positive charged surface: 350.813  Negative charged surface: 113.829  Volume: 240.625
  Hydrophobic surface: 425.03  Hydrophilic surface: 39.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01725310
FDA-ZINC00896709