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PUBCHEM-ZINC05377111

 MMsINC code: MMs03250631
Type: Neutral
Formula: C16H22N2O5
SMILES:   O1CC2C(N(OC2C)C(C)(C)C)C1(O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C16H22N2O5/c1-10-13-9-22-16(19,14(13)17(23-10)15(2,3)4)11-5-7-12(8-6-11)18(20)21/h5-8,10,13-14,19H,9H2,1-4H3/t10-,13-,14+,16+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.361 g/mol  logS: -3.74309  SlogP: 2.5006  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.350757  Sterimol/B1: 2.55107  Sterimol/B2: 3.30767  Sterimol/B3: 6.36618
  Sterimol/B4: 6.46831  Sterimol/L: 13.1414 
 
 Surface and Volume Properties
  Accessible surface: 506.114  Positive charged surface: 297.724  Negative charged surface: 208.39  Volume: 297
  Hydrophobic surface: 309.14  Hydrophilic surface: 196.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.