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CHEMBLOCK-ZINC03623754

 MMsINC code: MMs00538605
Type: Neutral
Formula: C21H25NO6
SMILES:   O(CCC)c1ccc(cc1)C(NC(=O)c1cc(OC)cc(OC)c1)CC(O)=O
InChI:   InChI=1/C21H25NO6/c1-4-9-28-16-7-5-14(6-8-16)19(13-20(23)24)22-21(25)15-10-17(26-2)12-18(11-15)27-3/h5-8,10-12,19H,4,9,13H2,1-3H3,(H,22,25)(H,23,24)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.432 g/mol  logS: -3.85679  SlogP: 3.5339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433407  Sterimol/B1: 2.74502  Sterimol/B2: 3.69395  Sterimol/B3: 3.75279
  Sterimol/B4: 10.3236  Sterimol/L: 19.7262 
 
 Surface and Volume Properties
  Accessible surface: 693.472  Positive charged surface: 484.262  Negative charged surface: 209.21  Volume: 371.875
  Hydrophobic surface: 529.095  Hydrophilic surface: 164.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00538606
CHEMBLOCK-ZINC03623754