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FDA-ZINC03830342

 MMsINC code: MMs01726129
Type: Ionized
Formula: C29H42NO4+
SMILES:   O1C2C34C5(CC(C(O)(C(C)(C)C)C)C2(OC)CC5)C([NH+](CC3)CC2CC2)Cc
2c4c1c(O)cc2
InChI:   InChI=1/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/p+1/t20-,21+,24-,26+,27+,28-,29+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=228.221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.658 g/mol  logS: -4.17303  SlogP: 2.99667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242147  Sterimol/B1: 2.84669  Sterimol/B2: 4.05725  Sterimol/B3: 6.02447
  Sterimol/B4: 9.49769  Sterimol/L: 13.2367 
 
 Surface and Volume Properties
  Accessible surface: 676.245  Positive charged surface: 506.551  Negative charged surface: 169.693  Volume: 475.25
  Hydrophobic surface: 524.534  Hydrophilic surface: 151.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs01726128
FDA-ZINC03830342