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ENAMINE-ZINC03221205

 MMsINC code: MMs01313463
Type: Neutral
Formula: C27H26N2O6
SMILES:   o1c2cc(NC(=O)COC(=O)C(NC(=O)c3ccccc3)C(C)C)c(OC)cc2c2c1cccc2
InChI:   InChI=1/C27H26N2O6/c1-16(2)25(29-26(31)17-9-5-4-6-10-17)27(32)34-15-24(30)28-20-14-22-19(13-23(20)33-3)18-11-7-8-12-21(18)35-22/h4-14,16,25H,15H2,1-3H3,(H,28,30)(H,29,31)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.513 g/mol  logS: -8.00875  SlogP: 4.5309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163786  Sterimol/B1: 2.72537  Sterimol/B2: 3.04609  Sterimol/B3: 3.97945
  Sterimol/B4: 9.04372  Sterimol/L: 24.3558 
 
 Surface and Volume Properties
  Accessible surface: 782.022  Positive charged surface: 492.207  Negative charged surface: 279.851  Volume: 445.625
  Hydrophobic surface: 638.248  Hydrophilic surface: 143.774
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.