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PUBCHEM-ZINC05976655

 MMsINC code: MMs03472100
Type: Neutral
Formula: C26H25NO4
SMILES:   OC(=O)c1c2CC(C\C(\c2nc2c1cccc2)=C\c1ccc(cc1)C(O)=O)C(C)(C)C
InChI:   InChI=1/C26H25NO4/c1-26(2,3)18-13-17(12-15-8-10-16(11-9-15)24(28)29)23-20(14-18)22(25(30)31)19-6-4-5-7-21(19)27-23/h4-12,18H,13-14H2,1-3H3,(H,28,29)(H,30,31)/b17-12+/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.489 g/mol  logS: -6.9639  SlogP: 5.78027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599759  Sterimol/B1: 2.19466  Sterimol/B2: 3.11687  Sterimol/B3: 4.80546
  Sterimol/B4: 9.56504  Sterimol/L: 18.1685 
 
 Surface and Volume Properties
  Accessible surface: 663.126  Positive charged surface: 377.859  Negative charged surface: 280.467  Volume: 399.375
  Hydrophobic surface: 419.025  Hydrophilic surface: 244.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03472101
PUBCHEM-ZINC05976655