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PUBCHEM-ZINC00253669

 MMsINC code: MMs02645953
Type: Neutral
Formula: C15H16N2O5
SMILES:   OC(=O)C1CC=CCC1C(=O)Nc1cc([N+](=O)[O-])c(cc1)C
InChI:   InChI=1/C15H16N2O5/c1-9-6-7-10(8-13(9)17(21)22)16-14(18)11-4-2-3-5-12(11)15(19)20/h2-3,6-8,11-12H,4-5H2,1H3,(H,16,18)(H,19,20)/t11-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.302 g/mol  logS: -2.46497  SlogP: 2.50872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771191  Sterimol/B1: 2.77433  Sterimol/B2: 4.2691  Sterimol/B3: 4.37158
  Sterimol/B4: 4.96873  Sterimol/L: 15.1494 
 
 Surface and Volume Properties
  Accessible surface: 517.069  Positive charged surface: 289.135  Negative charged surface: 227.934  Volume: 270.125
  Hydrophobic surface: 314.522  Hydrophilic surface: 202.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02645954
PUBCHEM-ZINC00253669