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FDA-ZINC03830344

 MMsINC code: MMs01726132
Type: Neutral
Formula: C29H41NO4
SMILES:   O1C2C34C5(CC(C(O)(C(C)(C)C)C)C2(OC)CC5)C(N(CC3)CC2CC2)Cc2c4c
1c(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/t20-,21-,24+,26-,27-,28+,29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=357.377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.65 g/mol  logS: -4.19742  SlogP: 4.41377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193378  Sterimol/B1: 3.68142  Sterimol/B2: 4.29701  Sterimol/B3: 4.89641
  Sterimol/B4: 9.57052  Sterimol/L: 13.7021 
 
 Surface and Volume Properties
  Accessible surface: 672.234  Positive charged surface: 478.426  Negative charged surface: 193.808  Volume: 455.125
  Hydrophobic surface: 491.707  Hydrophilic surface: 180.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01726133
FDA-ZINC03830344