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PUBCHEM-ZINC01280575

 MMsINC code: MMs02792856
Type: Neutral
Formula: C19H28NO4+
SMILES:   O(C(=O)C(CO)c1ccccc1)C1CC2[N+](C(CC2O)C1)(CC)C
InChI:   InChI=1/C19H28NO4/c1-3-20(2)14-9-15(11-17(20)18(22)10-14)24-19(23)16(12-21)13-7-5-4-6-8-13/h4-8,14-18,21-22H,3,9-12H2,1-2H3/q+1/t14-,15-,16+,17+,18-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.436 g/mol  logS: -2.29527  SlogP: 1.4364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13797  Sterimol/B1: 2.49286  Sterimol/B2: 3.22747  Sterimol/B3: 5.49393
  Sterimol/B4: 5.72208  Sterimol/L: 16.0243 
 
 Surface and Volume Properties
  Accessible surface: 554.996  Positive charged surface: 401.61  Negative charged surface: 153.386  Volume: 330.5
  Hydrophobic surface: 428.947  Hydrophilic surface: 126.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 6
 
 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.