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NCID-ZINC02022614

 MMsINC code: MMs02377895
Type: Neutral
Formula: C23H20N2O7
SMILES:   O(C(=O)C(NC(OCc1ccccc1)=O)Cc1ccc(O)cc1)c1ccc([N+](=O)[O-])cc
1
InChI:   InChI=1/C23H20N2O7/c26-19-10-6-16(7-11-19)14-21(24-23(28)31-15-17-4-2-1-3-5-17)22(27)32-20-12-8-18(9-13-20)25(29)30/h1-13,21,26H,14-15H2,(H,24,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.42 g/mol  logS: -6.00598  SlogP: 4.00987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619835  Sterimol/B1: 2.61033  Sterimol/B2: 3.26481  Sterimol/B3: 4.1588
  Sterimol/B4: 10.516  Sterimol/L: 19.184 
 
 Surface and Volume Properties
  Accessible surface: 711.97  Positive charged surface: 371.898  Negative charged surface: 340.072  Volume: 390.75
  Hydrophobic surface: 507.725  Hydrophilic surface: 204.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.