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ANALYTICONDISCOVERY-ZINC05414933

 MMsINC code: MMs00037087
Type: Neutral
Formula: C19H26N2O5
SMILES:   O(C(=O)c1cc(NC(=O)N2CC(CC)C(CC2)CC(O)=O)ccc1)CC
InChI:   InChI=1/C19H26N2O5/c1-3-13-12-21(9-8-14(13)11-17(22)23)19(25)20-16-7-5-6-15(10-16)18(24)26-4-2/h5-7,10,13-14H,3-4,8-9,11-12H2,1-2H3,(H,20,25)(H,22,23)/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.426 g/mol  logS: -3.2546  SlogP: 3.218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372286  Sterimol/B1: 1.99072  Sterimol/B2: 2.82359  Sterimol/B3: 4.56066
  Sterimol/B4: 7.65264  Sterimol/L: 20.201 
 
 Surface and Volume Properties
  Accessible surface: 637.869  Positive charged surface: 433.543  Negative charged surface: 204.326  Volume: 347.5
  Hydrophobic surface: 437.425  Hydrophilic surface: 200.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00037088
ANALYTICONDISCOVERY-ZINC05414933