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AURORAFEINCHEMIE-ZINC04089112

 MMsINC code: MMs00468357
Type: Neutral
Formula: C26H29NO4
SMILES:   O1c2c(cc3CCC(Oc3c2)(C)C)C(C)=C(CC(=O)NCCCc2ccccc2)C1=O
InChI:   InChI=1/C26H29NO4/c1-17-20-14-19-11-12-26(2,3)31-22(19)16-23(20)30-25(29)21(17)15-24(28)27-13-7-10-18-8-5-4-6-9-18/h4-6,8-9,14,16H,7,10-13,15H2,1-3H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.521 g/mol  logS: -6.28706  SlogP: 4.62174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375298  Sterimol/B1: 2.21724  Sterimol/B2: 3.00856  Sterimol/B3: 6.08314
  Sterimol/B4: 6.33076  Sterimol/L: 23.8727 
 
 Surface and Volume Properties
  Accessible surface: 737.631  Positive charged surface: 481.249  Negative charged surface: 256.382  Volume: 418
  Hydrophobic surface: 603.711  Hydrophilic surface: 133.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.