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PUBCHEM-ZINC05976657

 MMsINC code: MMs03472102
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)=139.137 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: 0.0738601  Sterimol/B1: 2.19967  Sterimol/B2: 4.26706  Sterimol/B3: 4.89297
  Sterimol/B4: 7.13124  Sterimol/L: 16.4574 
 
 Surface and Volume Properties
  Accessible surface: 645.937  Positive charged surface: 373.227  Negative charged surface: 267.194  Volume: 398.25
  Hydrophobic surface: 416.409  Hydrophilic surface: 229.528
 
 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


MMs03472103
PUBCHEM-ZINC05976657