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ANALYTICONDISCOVERY-ZINC04236920

 MMsINC code: MMs00032757
Type: Neutral
Formula: C27H39NO5
SMILES:   O1C2CCC3(C(CCC(O)C3CC(=O)N3CC(O)CC3)C2(COC1Cc1ccccc1)C)C
InChI:   InChI=1/C27H39NO5/c1-26-12-10-23-27(2,17-32-25(33-23)14-18-6-4-3-5-7-18)22(26)9-8-21(30)20(26)15-24(31)28-13-11-19(29)16-28/h3-7,19-23,25,29-30H,8-17H2,1-2H3/t19-,20-,21-,22+,23-,25-,26+,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.611 g/mol  logS: -3.75586  SlogP: 3.14737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807791  Sterimol/B1: 3.3257  Sterimol/B2: 5.10086  Sterimol/B3: 5.36123
  Sterimol/B4: 5.65948  Sterimol/L: 20.2826 
 
 Surface and Volume Properties
  Accessible surface: 727.548  Positive charged surface: 531.243  Negative charged surface: 196.305  Volume: 451.875
  Hydrophobic surface: 579.026  Hydrophilic surface: 148.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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: no related molecules available.