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IBS-ZINC02338275

 MMsINC code: MMs01836500
Type: Tautomer
Formula: C14H13NO5
SMILES:   O=C1CCCC(=O)C1C(=O)Cc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C14H13NO5/c16-11-6-3-7-12(17)14(11)13(18)8-9-4-1-2-5-10(9)15(19)20/h1-2,4-5,14H,3,6-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.26 g/mol  logS: -3.07512  SlogP: 1.64467  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0718123  Sterimol/B1: 2.42137  Sterimol/B2: 3.09153  Sterimol/B3: 3.48921
  Sterimol/B4: 6.46852  Sterimol/L: 14.1049 
 
 Surface and Volume Properties
  Accessible surface: 459.96  Positive charged surface: 254.567  Negative charged surface: 205.394  Volume: 239.625
  Hydrophobic surface: 331.458  Hydrophilic surface: 128.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01836499
IBS-ZINC02338275