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PUBCHEM-ZINC05497930

 MMsINC code: MMs03287218
Type: Neutral
Formula: C21H30NO4+
SMILES:   O(C(=O)C(COC(=O)CC)c1ccccc1)C1CC2[N+](C(C1)CC2)(C)C
InChI:   InChI=1/C21H30NO4/c1-4-20(23)25-14-19(15-8-6-5-7-9-15)21(24)26-18-12-16-10-11-17(13-18)22(16,2)3/h5-9,16-19H,4,10-14H2,1-3H3/q+1/t16-,17+,18+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.474 g/mol  logS: -3.19221  SlogP: 3.0364  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0840499  Sterimol/B1: 3.45659  Sterimol/B2: 3.80968  Sterimol/B3: 3.9124
  Sterimol/B4: 6.90167  Sterimol/L: 17.4797 
 
 Surface and Volume Properties
  Accessible surface: 613.669  Positive charged surface: 466.234  Negative charged surface: 147.434  Volume: 361.75
  Hydrophobic surface: 500.485  Hydrophilic surface: 113.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.