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ANALYTICONDISCOVERY-ZINC08299896

 MMsINC code: MMs00041255
Type: Neutral
Formula: C19H30N2O4
SMILES:   O(C)c1cc(O)c(cc1)CN1CC(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)/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.459 g/mol  logS: -2.14241  SlogP: 2.0139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100128  Sterimol/B1: 2.26288  Sterimol/B2: 2.66764  Sterimol/B3: 5.88593
  Sterimol/B4: 8.19138  Sterimol/L: 18.9359 
 
 Surface and Volume Properties
  Accessible surface: 638.72  Positive charged surface: 506.976  Negative charged surface: 131.744  Volume: 350.25
  Hydrophobic surface: 479.774  Hydrophilic surface: 158.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00041256
ANALYTICONDISCOVERY-ZINC08299896