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NCID-ZINC01577794

 MMsINC code: MMs02235983
Type: Neutral
Formula: C20H28N2O5
SMILES:   O(Cc1ccccc1)C(=O)C(NC(=O)C1N(CCC1)C(OC(C)(C)C)=O)C
InChI:   InChI=1/C20H28N2O5/c1-14(18(24)26-13-15-9-6-5-7-10-15)21-17(23)16-11-8-12-22(16)19(25)27-20(2,3)4/h5-7,9-10,14,16H,8,11-13H2,1-4H3,(H,21,23)/t14-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.453 g/mol  logS: -3.9438  SlogP: 2.9004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047848  Sterimol/B1: 2.19402  Sterimol/B2: 3.94656  Sterimol/B3: 4.96381
  Sterimol/B4: 7.29365  Sterimol/L: 19.3065 
 
 Surface and Volume Properties
  Accessible surface: 697.875  Positive charged surface: 469.658  Negative charged surface: 228.216  Volume: 371.375
  Hydrophobic surface: 552.38  Hydrophilic surface: 145.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.