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PUBCHEM-ZINC06135094

 MMsINC code: MMs03555233
Type: Neutral
Formula: C27H36N2O5
SMILES:   O(Cc1ccccc1)C(=O)C(NC(=O)C(NC(OC(C)(C)C)=O)CC(C)C)Cc1ccccc1
InChI:   InChI=1/C27H36N2O5/c1-19(2)16-22(29-26(32)34-27(3,4)5)24(30)28-23(17-20-12-8-6-9-13-20)25(31)33-18-21-14-10-7-11-15-21/h6-15,19,22-23H,16-18H2,1-5H3,(H,28,30)(H,29,32)/t22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.594 g/mol  logS: -6.55899  SlogP: 4.66307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152488  Sterimol/B1: 2.34458  Sterimol/B2: 5.37178  Sterimol/B3: 5.57627
  Sterimol/B4: 9.35306  Sterimol/L: 20.9956 
 
 Surface and Volume Properties
  Accessible surface: 806.047  Positive charged surface: 511.264  Negative charged surface: 294.783  Volume: 474.75
  Hydrophobic surface: 633.246  Hydrophilic surface: 172.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.