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PUBCHEM-ZINC03634725

 MMsINC code: MMs03029058
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.97 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: 0.10446  Sterimol/B1: 2.55324  Sterimol/B2: 3.70789  Sterimol/B3: 4.12394
  Sterimol/B4: 8.27502  Sterimol/L: 17.2913 
 
 Surface and Volume Properties
  Accessible surface: 623.719  Positive charged surface: 463.544  Negative charged surface: 160.175  Volume: 362.5
  Hydrophobic surface: 518.109  Hydrophilic surface: 105.61
 
 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.