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CHEMBRIDGE-ZINC04989564

 MMsINC code: MMs00821855
Type: Ionized
Formula: C14H21N2O5+
SMILES:   O1CC[NH+](CC1)CCOCCOc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C14H20N2O5/c17-16(18)13-3-1-2-4-14(13)21-12-11-20-10-7-15-5-8-19-9-6-15/h1-4H,5-12H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.331 g/mol  logS: -2.53311  SlogP: -0.0947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132226  Sterimol/B1: 2.91737  Sterimol/B2: 4.13191  Sterimol/B3: 4.17919
  Sterimol/B4: 6.91154  Sterimol/L: 13.1438 
 
 Surface and Volume Properties
  Accessible surface: 506.34  Positive charged surface: 382.373  Negative charged surface: 123.966  Volume: 281.375
  Hydrophobic surface: 433.829  Hydrophilic surface: 72.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00821854
CHEMBRIDGE-ZINC04989564