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NCID-ZINC01319222

 MMsINC code: MMs02218514
Type: Ionized
Formula: C22H28NO4+
SMILES:   O(C)c1c2c(ccc1OC)C(C1[NH+](C2)CCc2cc(OC)c(OC)cc12)C
InChI:   InChI=1/C22H27NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-11,13,21H,8-9,12H2,1-5H3/p+1/t13-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.469 g/mol  logS: -3.77087  SlogP: 2.88227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630422  Sterimol/B1: 2.08177  Sterimol/B2: 4.69277  Sterimol/B3: 5.62313
  Sterimol/B4: 6.18293  Sterimol/L: 18.8617 
 
 Surface and Volume Properties
  Accessible surface: 636.335  Positive charged surface: 542.902  Negative charged surface: 93.433  Volume: 373
  Hydrophobic surface: 587.103  Hydrophilic surface: 49.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02218513
NCID-ZINC01319222