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PUBCHEM-ZINC02522579

MMsINC code: MMs02893332

Type: Neutral
Formula: C26H23N3O7
SMILES:   O(C(=O)C(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)CCC(=O)N)c1ccc([N+](
=O)[O-])cc1
InChI:   InChI=1/C26H23N3O7/c27-24(30)14-13-23(25(31)36-17-11-9-16(10-12-17)29(33)34)28-26(32)35-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-12,22-23H,13-15H2,(H2,27,30)(H,28,32)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=119.46 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.484 g/mol  logS: -7.38562  SlogP: 3.673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234212  Sterimol/B1: 2.87448  Sterimol/B2: 3.84642  Sterimol/B3: 7.31974
  Sterimol/B4: 7.48201  Sterimol/L: 21.8097 
 
 Surface and Volume Properties
  Accessible surface: 792.966  Positive charged surface: 419.345  Negative charged surface: 364.009  Volume: 437.75
  Hydrophobic surface: 534.65  Hydrophilic surface: 258.316
 
 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.