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CHEMBRIDGE-ZINC02885609

 MMsINC code: MMs00735700
Type: Neutral
Formula: C15H22N2O4
SMILES:   O1CCN(CC1)CCCCCOc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H22N2O4/c18-17(19)14-4-6-15(7-5-14)21-11-3-1-2-8-16-9-12-20-13-10-16/h4-7H,1-3,8-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.351 g/mol  logS: -3.02017  SlogP: 2.4761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201942  Sterimol/B1: 2.76304  Sterimol/B2: 2.91748  Sterimol/B3: 3.48967
  Sterimol/B4: 4.72127  Sterimol/L: 19.9807 
 
 Surface and Volume Properties
  Accessible surface: 572.905  Positive charged surface: 396.924  Negative charged surface: 175.982  Volume: 286
  Hydrophobic surface: 468.225  Hydrophilic surface: 104.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00735701
CHEMBRIDGE-ZINC02885609