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ENAMINE-ZINC03496944

 MMsINC code: MMs01474322
Type: Neutral
Formula: C23H27NO6
SMILES:   O(C)c1cc(ccc1OC)CCNC(=O)COC(=O)COc1cc2CCCc2cc1
InChI:   InChI=1/C23H27NO6/c1-27-20-9-6-16(12-21(20)28-2)10-11-24-22(25)14-30-23(26)15-29-19-8-7-17-4-3-5-18(17)13-19/h6-9,12-13H,3-5,10-11,14-15H2,1-2H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.47 g/mol  logS: -5.30715  SlogP: 2.47331  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0319663  Sterimol/B1: 2.27501  Sterimol/B2: 3.67541  Sterimol/B3: 4.47296
  Sterimol/B4: 6.9849  Sterimol/L: 25.7678 
 
 Surface and Volume Properties
  Accessible surface: 768.791  Positive charged surface: 564.17  Negative charged surface: 204.622  Volume: 399.625
  Hydrophobic surface: 645.954  Hydrophilic surface: 122.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.