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AURORAFEINCHEMIE-ZINC04025893

 MMsINC code: MMs00461466
Type: Neutral
Formula: C23H29NO4
SMILES:   O1C2C(CC3C(C2)(CCCC3=C)C)C(CNCc2cc3OCOc3cc2)C1=O
InChI:   InChI=1/C23H29NO4/c1-14-4-3-7-23(2)10-21-16(9-18(14)23)17(22(25)28-21)12-24-11-15-5-6-19-20(8-15)27-13-26-19/h5-6,8,16-18,21,24H,1,3-4,7,9-13H2,2H3/t16-,17-,18+,21-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.488 g/mol  logS: -4.87808  SlogP: 4.0855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556423  Sterimol/B1: 2.31304  Sterimol/B2: 3.38672  Sterimol/B3: 5.23544
  Sterimol/B4: 5.67419  Sterimol/L: 19.8081 
 
 Surface and Volume Properties
  Accessible surface: 638.393  Positive charged surface: 449.685  Negative charged surface: 188.708  Volume: 375.5
  Hydrophobic surface: 478.228  Hydrophilic surface: 160.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs00461467
AURORAFEINCHEMIE-ZINC04025893