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ENAMINE-ZINC05213261

 MMsINC code: MMs01599136
Type: Neutral
Formula: C23H27NO5
SMILES:   O(CC)c1cc(ccc1OC)C(OC(C(=O)NC1CCCc2c1cccc2)C)=O
InChI:   InChI=1/C23H27NO5/c1-4-28-21-14-17(12-13-20(21)27-3)23(26)29-15(2)22(25)24-19-11-7-9-16-8-5-6-10-18(16)19/h5-6,8,10,12-15,19H,4,7,9,11H2,1-3H3,(H,24,25)/t15-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.471 g/mol  logS: -5.36312  SlogP: 3.92847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104536  Sterimol/B1: 2.91313  Sterimol/B2: 2.96893  Sterimol/B3: 6.55054
  Sterimol/B4: 6.95153  Sterimol/L: 19.1113 
 
 Surface and Volume Properties
  Accessible surface: 713.271  Positive charged surface: 489.668  Negative charged surface: 223.603  Volume: 389
  Hydrophobic surface: 597.928  Hydrophilic surface: 115.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.