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CHEMBRIDGE-ZINC02830473

 MMsINC code: MMs00721867
Type: Neutral
Formula: C30H25NO4
SMILES:   OC(=O)C1C2C=CC(C1C(=O)Nc1cc(ccc1)C(=O)C)C2=C(c1ccccc1)c1cccc
c1
InChI:   InChI=1/C30H25NO4/c1-18(32)21-13-8-14-22(17-21)31-29(33)27-23-15-16-24(28(27)30(34)35)26(23)25(19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-17,23-24,27-28H,1H3,(H,31,33)(H,34,35)/t23-,24+,27+,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.533 g/mol  logS: -6.09875  SlogP: 5.27989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.309658  Sterimol/B1: 3.20055  Sterimol/B2: 4.27763  Sterimol/B3: 7.24337
  Sterimol/B4: 8.66907  Sterimol/L: 14.9416 
 
 Surface and Volume Properties
  Accessible surface: 714.045  Positive charged surface: 418.316  Negative charged surface: 295.729  Volume: 451.875
  Hydrophobic surface: 568.843  Hydrophilic surface: 145.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00721868
CHEMBRIDGE-ZINC02830473