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PUBCHEM-ZINC03048058

 MMsINC code: MMs02985895
Type: Neutral
Formula: C16H25NO4
SMILES:   O(CCCCC)c1cc([N+](=O)[O-])ccc1OCCCCC
InChI:   InChI=1/C16H25NO4/c1-3-5-7-11-20-15-10-9-14(17(18)19)13-16(15)21-12-8-6-4-2/h9-10,13H,3-8,11-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.379 g/mol  logS: -5.39471  SlogP: 4.7328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175622  Sterimol/B1: 2.37838  Sterimol/B2: 2.38449  Sterimol/B3: 2.96343
  Sterimol/B4: 10.0458  Sterimol/L: 17.9963 
 
 Surface and Volume Properties
  Accessible surface: 619.481  Positive charged surface: 419.417  Negative charged surface: 200.064  Volume: 304
  Hydrophobic surface: 481.722  Hydrophilic surface: 137.759
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.