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NCID-ZINC05734030

 MMsINC code: MMs02492363
Type: Neutral
Formula: C25H23N3O7
SMILES:   O(C(=O)C(NC(=O)CNC(OCc1ccccc1)=O)Cc1ccccc1)c1ccc([N+](=O)[O-
])cc1
InChI:   InChI=1/C25H23N3O7/c29-23(16-26-25(31)34-17-19-9-5-2-6-10-19)27-22(15-18-7-3-1-4-8-18)24(30)35-21-13-11-20(12-14-21)28(32)33/h1-14,22H,15-17H2,(H,26,31)(H,27,29)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.473 g/mol  logS: -6.5405  SlogP: 3.42047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455329  Sterimol/B1: 2.18251  Sterimol/B2: 3.66303  Sterimol/B3: 3.85291
  Sterimol/B4: 8.81609  Sterimol/L: 23.7262 
 
 Surface and Volume Properties
  Accessible surface: 791.028  Positive charged surface: 426.703  Negative charged surface: 364.325  Volume: 434.375
  Hydrophobic surface: 590.12  Hydrophilic surface: 200.908
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.