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PUBCHEM-ZINC00402976

 MMsINC code: MMs02676367
Type: Neutral
Formula: C20H30NO3+
SMILES:   O(C(=O)C(CO)c1ccccc1)C1CC2[N+](C(C1)CC2)(C(C)C)C
InChI:   InChI=1/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1/t16-,17+,18+,19-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.464 g/mol  logS: -3.02679  SlogP: 2.8541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117079  Sterimol/B1: 2.39449  Sterimol/B2: 2.62986  Sterimol/B3: 5.54151
  Sterimol/B4: 6.09619  Sterimol/L: 16.44 
 
 Surface and Volume Properties
  Accessible surface: 568.414  Positive charged surface: 392.42  Negative charged surface: 175.994  Volume: 338.75
  Hydrophobic surface: 454.184  Hydrophilic surface: 114.23
 
 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.