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ENAMINE-ZINC03350639

 MMsINC code: MMs01389343
Type: Neutral
Formula: C26H25NO4
SMILES:   O(C(=O)C(O)(c1ccccc1)c1ccccc1)CC(=O)NC1CCCc2c1cccc2
InChI:   InChI=1/C26H25NO4/c28-24(27-23-17-9-11-19-10-7-8-16-22(19)23)18-31-25(29)26(30,20-12-3-1-4-13-20)21-14-5-2-6-15-21/h1-8,10,12-16,23,30H,9,11,17-18H2,(H,27,28)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.489 g/mol  logS: -6.1733  SlogP: 4.06647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801751  Sterimol/B1: 2.46305  Sterimol/B2: 3.49921  Sterimol/B3: 5.53185
  Sterimol/B4: 9.20026  Sterimol/L: 17.7149 
 
 Surface and Volume Properties
  Accessible surface: 716.204  Positive charged surface: 424.494  Negative charged surface: 291.71  Volume: 405.5
  Hydrophobic surface: 631.243  Hydrophilic surface: 84.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.