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ENAMINE-ZINC03181435

 MMsINC code: MMs01297787
Type: Neutral
Formula: C21H26N2O7
SMILES:   O(CC)c1c(OCC)cc(cc1OCC)C(=O)NCC(O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C21H26N2O7/c1-4-28-18-11-15(12-19(29-5-2)20(18)30-6-3)21(25)22-13-17(24)14-7-9-16(10-8-14)23(26)27/h7-12,17,24H,4-6,13H2,1-3H3,(H,22,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.446 g/mol  logS: -5.01937  SlogP: 3.3498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354347  Sterimol/B1: 2.52863  Sterimol/B2: 3.27154  Sterimol/B3: 3.93009
  Sterimol/B4: 11.4049  Sterimol/L: 20.7621 
 
 Surface and Volume Properties
  Accessible surface: 746.569  Positive charged surface: 460.236  Negative charged surface: 286.333  Volume: 389.75
  Hydrophobic surface: 504.259  Hydrophilic surface: 242.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.