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CHEMBRIDGE-ZINC01151967

 MMsINC code: MMs00672793
Type: Neutral
Formula: C27H25N3O6
SMILES:   OC(=O)c1cc(NC(=O)/C(/NC(=O)c2ccc(cc2)C(C)(C)C)=C/c2cc([N+](=
O)[O-])ccc2)ccc1
InChI:   InChI=1/C27H25N3O6/c1-27(2,3)20-12-10-18(11-13-20)24(31)29-23(15-17-6-4-9-22(14-17)30(35)36)25(32)28-21-8-5-7-19(16-21)26(33)34/h4-16H,1-3H3,(H,28,32)(H,29,31)(H,33,34)/b23-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.512 g/mol  logS: -8.64592  SlogP: 5.0001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502174  Sterimol/B1: 3.54805  Sterimol/B2: 5.1678  Sterimol/B3: 5.22916
  Sterimol/B4: 6.8152  Sterimol/L: 19.2073 
 
 Surface and Volume Properties
  Accessible surface: 765.106  Positive charged surface: 410.802  Negative charged surface: 354.305  Volume: 450.25
  Hydrophobic surface: 497.514  Hydrophilic surface: 267.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00672794
CHEMBRIDGE-ZINC01151967