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PUBCHEM-ZINC02870332

 MMsINC code: MMs02948340
Type: Neutral
Formula: C27H25NO4
SMILES:   O(C)c1cc(ccc1OC)C(NC(=O)Cc1ccccc1)c1c2c(ccc1O)cccc2
InChI:   InChI=1/C27H25NO4/c1-31-23-15-13-20(17-24(23)32-2)27(28-25(30)16-18-8-4-3-5-9-18)26-21-11-7-6-10-19(21)12-14-22(26)29/h3-15,17,27,29H,16H2,1-2H3,(H,28,30)/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.5 g/mol  logS: -6.74497  SlogP: 5.10637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242686  Sterimol/B1: 2.34217  Sterimol/B2: 4.53089  Sterimol/B3: 6.48897
  Sterimol/B4: 10.5151  Sterimol/L: 17.6537 
 
 Surface and Volume Properties
  Accessible surface: 724.886  Positive charged surface: 469.912  Negative charged surface: 246.254  Volume: 417.25
  Hydrophobic surface: 663.116  Hydrophilic surface: 61.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.