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NCID-ZINC01657361

 MMsINC code: MMs02295501
Type: Neutral
Formula: C24H29NO5
SMILES:   O1C2C34C5(CC(C(OCC)=O)C2(OC)C=C5)C(N(CC3)C)Cc2c4c1c(OC)cc2
InChI:   InChI=1/C24H29NO5/c1-5-29-20(26)15-13-22-8-9-24(15,28-4)21-23(22)10-11-25(2)17(22)12-14-6-7-16(27-3)19(30-21)18(14)23/h6-9,15,17,21H,5,10-13H2,1-4H3/t15-,17-,21-,22-,23+,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.498 g/mol  logS: -3.12181  SlogP: 2.47857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148985  Sterimol/B1: 3.57817  Sterimol/B2: 4.62054  Sterimol/B3: 6.2399
  Sterimol/B4: 7.1936  Sterimol/L: 15.8374 
 
 Surface and Volume Properties
  Accessible surface: 623.688  Positive charged surface: 510.748  Negative charged surface: 112.94  Volume: 386.875
  Hydrophobic surface: 544.9  Hydrophilic surface: 78.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs02295502
NCID-ZINC01657361