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ENAMINE-ZINC03521771

 MMsINC code: MMs01489460
Type: Neutral
Formula: C20H21N3O7
SMILES:   O(CC(=O)Nc1cc(OC)ccc1)c1ccc(cc1)C(OC(C(=O)NC(=O)N)C)=O
InChI:   InChI=1/C20H21N3O7/c1-12(18(25)23-20(21)27)30-19(26)13-6-8-15(9-7-13)29-11-17(24)22-14-4-3-5-16(10-14)28-2/h3-10,12H,11H2,1-2H3,(H,22,24)(H3,21,23,25,27)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.402 g/mol  logS: -4.6981  SlogP: 1.4529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190076  Sterimol/B1: 2.02292  Sterimol/B2: 4.67495  Sterimol/B3: 5.0203
  Sterimol/B4: 5.22488  Sterimol/L: 24.2678 
 
 Surface and Volume Properties
  Accessible surface: 723.054  Positive charged surface: 457.719  Negative charged surface: 265.335  Volume: 371.5
  Hydrophobic surface: 451.482  Hydrophilic surface: 271.572
 
 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: no related molecules available.