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PHARMEK-ZINC04371198

 MMsINC code: MMs02624811
Type: Neutral
Formula: C20H26NO4+
SMILES:   O(C(=O)C(CO)c1ccccc1)C1CC2[N+](C(CC2O)C1)(CC#C)C
InChI:   InChI=1/C20H26NO4/c1-3-9-21(2)15-10-16(12-18(21)19(23)11-15)25-20(24)17(13-22)14-7-5-4-6-8-14/h1,4-8,15-19,22-23H,9-13H2,2H3/q+1/t15-,16-,17-,18+,19+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.431 g/mol  logS: -2.88671  SlogP: 1.04971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139058  Sterimol/B1: 2.35089  Sterimol/B2: 4.01407  Sterimol/B3: 5.25652
  Sterimol/B4: 6.17864  Sterimol/L: 16.2501 
 
 Surface and Volume Properties
  Accessible surface: 564.832  Positive charged surface: 373.944  Negative charged surface: 190.888  Volume: 337.25
  Hydrophobic surface: 442.228  Hydrophilic surface: 122.604
 
 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.