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PUBCHEM-ZINC05696918

 MMsINC code: MMs03351824
Type: Neutral
Formula: C22H28NO5+
SMILES:   O(C)c1cc2c(cc1OC)C[N+]1(C(c3cc(OC)c(OC)cc3CC1)C2O)C
InChI:   InChI=1/C22H28NO5/c1-23-7-6-13-8-17(25-2)19(27-4)10-15(13)21(23)22(24)16-11-20(28-5)18(26-3)9-14(16)12-23/h8-11,21-22,24H,6-7,12H2,1-5H3/q+1/t21-,22+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=196.183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.468 g/mol  logS: -3.1991  SlogP: 3.46937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535354  Sterimol/B1: 1.969  Sterimol/B2: 3.54651  Sterimol/B3: 4.68959
  Sterimol/B4: 7.8053  Sterimol/L: 18.1043 
 
 Surface and Volume Properties
  Accessible surface: 621.074  Positive charged surface: 538.05  Negative charged surface: 83.0243  Volume: 369.25
  Hydrophobic surface: 546.89  Hydrophilic surface: 74.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.