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ENAMINE-ZINC05524462

 MMsINC code: MMs01620083
Type: Neutral
Formula: C25H40NO5+
SMILES:   O1CC[N+](CC1)(Cc1ccc(cc1)C(OC)=O)CC(O)COC1CC(CC(C1)C)(C)C
InChI:   InChI=1/C25H40NO5/c1-19-13-23(15-25(2,3)14-19)31-18-22(27)17-26(9-11-30-12-10-26)16-20-5-7-21(8-6-20)24(28)29-4/h5-8,19,22-23,27H,9-18H2,1-4H3/q+1/t19-,22+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=201.575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.597 g/mol  logS: -4.75606  SlogP: 3.6789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110119  Sterimol/B1: 2.27376  Sterimol/B2: 6.72408  Sterimol/B3: 6.88262
  Sterimol/B4: 7.26205  Sterimol/L: 17.9373 
 
 Surface and Volume Properties
  Accessible surface: 734.896  Positive charged surface: 571.187  Negative charged surface: 163.708  Volume: 444.25
  Hydrophobic surface: 592.61  Hydrophilic surface: 142.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.