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ANALYTICONDISCOVERY-ZINC03840230

 MMsINC code: MMs00027090
Type: Neutral
Formula: C19H26N2O5
SMILES:   O(C1C=C(CC(O)C1O)C(=O)NC(CC)C(=O)N)c1cc(C)c(cc1)C
InChI:   InChI=1/C19H26N2O5/c1-4-14(18(20)24)21-19(25)12-8-15(22)17(23)16(9-12)26-13-6-5-10(2)11(3)7-13/h5-7,9,14-17,22-23H,4,8H2,1-3H3,(H2,20,24)(H,21,25)/t14-,15+,16+,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.8536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.426 g/mol  logS: -3.5043  SlogP: 0.48284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117126  Sterimol/B1: 2.25252  Sterimol/B2: 3.91549  Sterimol/B3: 6.27239
  Sterimol/B4: 6.96279  Sterimol/L: 16.3963 
 
 Surface and Volume Properties
  Accessible surface: 644.373  Positive charged surface: 415.463  Negative charged surface: 228.91  Volume: 345.875
  Hydrophobic surface: 394.146  Hydrophilic surface: 250.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.