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CHEMBRIDGE-ZINC02823489

 MMsINC code: MMs00719994
Type: Neutral
Formula: C16H24N2O4
SMILES:   O1C(CN(CC1C)CCCCOc1ccc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C16H24N2O4/c1-13-11-17(12-14(2)22-13)9-3-4-10-21-16-7-5-15(6-8-16)18(19)20/h5-8,13-14H,3-4,9-12H2,1-2H3/t13-,14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.378 g/mol  logS: -3.47282  SlogP: 2.863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279757  Sterimol/B1: 2.54924  Sterimol/B2: 2.70773  Sterimol/B3: 3.8358
  Sterimol/B4: 6.2053  Sterimol/L: 19.9591 
 
 Surface and Volume Properties
  Accessible surface: 599.808  Positive charged surface: 390.537  Negative charged surface: 209.271  Volume: 301.75
  Hydrophobic surface: 456.461  Hydrophilic surface: 143.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00719995
CHEMBRIDGE-ZINC02823489