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CHEMBRIDGE-ZINC04913324

 MMsINC code: MMs00810914
Type: Neutral
Formula: C14H20N2O4
SMILES:   O1C(CN(CC1C)CCOc1ccc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C14H20N2O4/c1-11-9-15(10-12(2)20-11)7-8-19-14-5-3-13(4-6-14)16(17)18/h3-6,11-12H,7-10H2,1-2H3/t11-,12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.324 g/mol  logS: -3.06928  SlogP: 2.0828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112574  Sterimol/B1: 2.11551  Sterimol/B2: 2.62433  Sterimol/B3: 5.02129
  Sterimol/B4: 7.03408  Sterimol/L: 15.9326 
 
 Surface and Volume Properties
  Accessible surface: 536.348  Positive charged surface: 340.627  Negative charged surface: 195.721  Volume: 267.625
  Hydrophobic surface: 398.316  Hydrophilic surface: 138.032
 
 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


MMs00810915
CHEMBRIDGE-ZINC04913324