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NCID-ZINC04896132

 MMsINC code: MMs02413240
Type: Neutral
Formula: C20H28N2O5
SMILES:   O(Cc1ccccc1)C(=O)NC1(CCCC1)C(=O)NC(C(C)C)C(OC)=O
InChI:   InChI=1/C20H28N2O5/c1-14(2)16(17(23)26-3)21-18(24)20(11-7-8-12-20)22-19(25)27-13-15-9-5-4-6-10-15/h4-6,9-10,14,16H,7-8,11-13H2,1-3H3,(H,21,24)(H,22,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.453 g/mol  logS: -3.87524  SlogP: 2.8058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854479  Sterimol/B1: 2.0077  Sterimol/B2: 5.06415  Sterimol/B3: 6.05492
  Sterimol/B4: 8.15579  Sterimol/L: 16.5888 
 
 Surface and Volume Properties
  Accessible surface: 667.93  Positive charged surface: 455.069  Negative charged surface: 212.86  Volume: 371.375
  Hydrophobic surface: 547.991  Hydrophilic surface: 119.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.