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ANALYTICONDISCOVERY-ZINC08299896

 MMsINC code: MMs00041256
Type: Ionized
Formula: C19H31N2O4+
SMILES:   O(C)c1cc(O)c(cc1)C[NH+]1CC(CC)C(CC1)CC(=O)NCCO
InChI:   InChI=1/C19H30N2O4/c1-3-14-12-21(8-6-15(14)10-19(24)20-7-9-22)13-16-4-5-17(25-2)11-18(16)23/h4-5,11,14-15,22-23H,3,6-10,12-13H2,1-2H3,(H,20,24)/p+1/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.4307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.467 g/mol  logS: -2.11802  SlogP: 0.5968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101377  Sterimol/B1: 2.09201  Sterimol/B2: 4.22712  Sterimol/B3: 4.34653
  Sterimol/B4: 8.428  Sterimol/L: 18.9411 
 
 Surface and Volume Properties
  Accessible surface: 642.773  Positive charged surface: 508.595  Negative charged surface: 134.179  Volume: 359.375
  Hydrophobic surface: 491.498  Hydrophilic surface: 151.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00041255
ANALYTICONDISCOVERY-ZINC08299896