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NCID-ZINC04416259

 MMsINC code: MMs02386099
Type: Neutral
Formula: C21H34NO3+
SMILES:   O(C(=O)C(O)(CCC(C)C)c1ccccc1)CC[N+]1(CCCC1C)C
InChI:   InChI=1/C21H34NO3/c1-17(2)12-13-21(24,19-10-6-5-7-11-19)20(23)25-16-15-22(4)14-8-9-18(22)3/h5-7,10-11,17-18,24H,8-9,12-16H2,1-4H3/q+1/t18-,21+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.507 g/mol  logS: -4.28581  SlogP: 3.794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104717  Sterimol/B1: 2.79631  Sterimol/B2: 3.37901  Sterimol/B3: 4.43646
  Sterimol/B4: 7.70847  Sterimol/L: 16.7352 
 
 Surface and Volume Properties
  Accessible surface: 611.532  Positive charged surface: 452.399  Negative charged surface: 159.133  Volume: 371.625
  Hydrophobic surface: 484.893  Hydrophilic surface: 126.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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.