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PUBCHEM-ZINC03920550

 MMsINC code: MMs03084607
Type: Neutral
Formula: C26H25N3O7
SMILES:   O(C)c1c(OC)c2[nH]c(cc2cc1OC)C(=O)N1C2=CC(=O)c3[nH]c(C)c(c3C2
3C(C3)C1)C(OC)=O
InChI:   InChI=1/C26H25N3O7/c1-11-18(25(32)36-5)19-21(27-11)15(30)8-17-26(19)9-13(26)10-29(17)24(31)14-6-12-7-16(33-2)22(34-3)23(35-4)20(12)28-14/h6-8,13,27-28H,9-10H2,1-5H3/t13-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.5 g/mol  logS: -4.48963  SlogP: 3.11072  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0821181  Sterimol/B1: 4.83632  Sterimol/B2: 4.97903  Sterimol/B3: 5.23045
  Sterimol/B4: 6.21521  Sterimol/L: 20.25 
 
 Surface and Volume Properties
  Accessible surface: 760.297  Positive charged surface: 528.5  Negative charged surface: 226.589  Volume: 443.5
  Hydrophobic surface: 570.023  Hydrophilic surface: 190.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.