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PUBCHEM-ZINC03966193

 MMsINC code: MMs03085999
Type: Neutral
Formula: C23H29NO4
SMILES:   O1C23C(CCC(C)C2(Cc2c1c1c(cc2O)C(=O)NC1)C)C(C)(C)C(=O)CC3
InChI:   InChI=1/C23H29NO4/c1-12-5-6-17-21(2,3)18(26)7-8-23(17)22(12,4)10-14-16(25)9-13-15(19(14)28-23)11-24-20(13)27/h9,12,17,25H,5-8,10-11H2,1-4H3,(H,24,27)/t12-,17-,22+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.488 g/mol  logS: -4.3123  SlogP: 4.01717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.311609  Sterimol/B1: 2.9864  Sterimol/B2: 3.15096  Sterimol/B3: 5.47275
  Sterimol/B4: 7.44579  Sterimol/L: 13.8252 
 
 Surface and Volume Properties
  Accessible surface: 552.743  Positive charged surface: 377.214  Negative charged surface: 175.529  Volume: 363.875
  Hydrophobic surface: 333.706  Hydrophilic surface: 219.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.