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PUBCHEM-ZINC00723586

 MMsINC code: MMs02733348
Type: Neutral
Formula: C27H23NO3
SMILES:   O(C)c1ccc(cc1)CN1C(=O)C2(C(C3c4c(C2c2c3cccc2)cccc4)C1=O)C
InChI:   InChI=1/C27H23NO3/c1-27-23-20-9-5-3-7-18(20)22(19-8-4-6-10-21(19)23)24(27)25(29)28(26(27)30)15-16-11-13-17(31-2)14-12-16/h3-14,22-24H,15H2,1-2H3/t22-,23+,24-,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.485 g/mol  logS: -5.37894  SlogP: 4.7439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171112  Sterimol/B1: 2.70442  Sterimol/B2: 4.07315  Sterimol/B3: 4.81602
  Sterimol/B4: 6.63698  Sterimol/L: 15.8287 
 
 Surface and Volume Properties
  Accessible surface: 588.632  Positive charged surface: 388.685  Negative charged surface: 199.946  Volume: 392.75
  Hydrophobic surface: 506.303  Hydrophilic surface: 82.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.