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NCID-ZINC01748133

 MMsINC code: MMs02361396
Type: Neutral
Formula: C16H17NO4
SMILES:   O(CCCCOc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C16H17NO4/c18-17(19)14-8-10-16(11-9-14)21-13-5-4-12-20-15-6-2-1-3-7-15/h1-3,6-11H,4-5,12-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.315 g/mol  logS: -4.47375  SlogP: 3.8328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00659264  Sterimol/B1: 2.37401  Sterimol/B2: 2.37777  Sterimol/B3: 3.76547
  Sterimol/B4: 4.29182  Sterimol/L: 20.3565 
 
 Surface and Volume Properties
  Accessible surface: 567.058  Positive charged surface: 305.367  Negative charged surface: 261.691  Volume: 276.875
  Hydrophobic surface: 470.085  Hydrophilic surface: 96.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.