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CHEMBRIDGE-ZINC02880335

 MMsINC code: MMs00733409
Type: Neutral
Formula: C14H20N2O4
SMILES:   O1CCN(CC1)CCCCOc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H20N2O4/c17-16(18)13-3-5-14(6-4-13)20-10-2-1-7-15-8-11-19-12-9-15/h3-6H,1-2,7-12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.324 g/mol  logS: -2.8184  SlogP: 2.086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241447  Sterimol/B1: 3.0085  Sterimol/B2: 3.09809  Sterimol/B3: 3.35959
  Sterimol/B4: 4.93424  Sterimol/L: 18.7809 
 
 Surface and Volume Properties
  Accessible surface: 544.436  Positive charged surface: 370.338  Negative charged surface: 174.098  Volume: 270.75
  Hydrophobic surface: 438.567  Hydrophilic surface: 105.869
 
 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


MMs00733410
CHEMBRIDGE-ZINC02880335