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ENAMINE-ZINC04220369

 MMsINC code: MMs01536435
Type: Neutral
Formula: C20H21N3O7
SMILES:   O(C)c1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CC(NC(=O)C)c1ccccc1
InChI:   InChI=1/C20H21N3O7/c1-13(24)21-17(14-6-4-3-5-7-14)11-20(26)30-12-19(25)22-16-9-8-15(23(27)28)10-18(16)29-2/h3-10,17H,11-12H2,1-2H3,(H,21,24)(H,22,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.59 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.402 g/mol  logS: -4.6655  SlogP: 2.4481  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.03138  Sterimol/B1: 2.31757  Sterimol/B2: 3.43851  Sterimol/B3: 4.10438
  Sterimol/B4: 8.70232  Sterimol/L: 20.6899 
 
 Surface and Volume Properties
  Accessible surface: 710.76  Positive charged surface: 418.654  Negative charged surface: 292.106  Volume: 370.875
  Hydrophobic surface: 509.563  Hydrophilic surface: 201.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.