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ENAMINE-ZINC03428396

 MMsINC code: MMs01435951
Type: Neutral
Formula: C20H21N3O7
SMILES:   O(CC)c1ccccc1C(=O)NCC(OC(C(=O)Nc1cc([N+](=O)[O-])ccc1)C)=O
InChI:   InChI=1/C20H21N3O7/c1-3-29-17-10-5-4-9-16(17)20(26)21-12-18(24)30-13(2)19(25)22-14-7-6-8-15(11-14)23(27)28/h4-11,13H,3,12H2,1-2H3,(H,21,26)(H,22,25)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.402 g/mol  logS: -5.43064  SlogP: 2.2937  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0378601  Sterimol/B1: 1.969  Sterimol/B2: 4.07636  Sterimol/B3: 4.76065
  Sterimol/B4: 8.61805  Sterimol/L: 21.8098 
 
 Surface and Volume Properties
  Accessible surface: 718.715  Positive charged surface: 404.307  Negative charged surface: 314.407  Volume: 371.375
  Hydrophobic surface: 481.728  Hydrophilic surface: 236.987
 
 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.