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AURORAFEINCHEMIE-ZINC02098513

 MMsINC code: MMs00449809
Type: Neutral
Formula: C24H25NO6
SMILES:   O1c2c(ccc(OC(C(=O)NC(Cc3ccccc3)C(O)=O)C)c2C)C(C)=C(C)C1=O
InChI:   InChI=1/C24H25NO6/c1-13-14(2)24(29)31-21-15(3)20(11-10-18(13)21)30-16(4)22(26)25-19(23(27)28)12-17-8-6-5-7-9-17/h5-11,16,19H,12H2,1-4H3,(H,25,26)(H,27,28)/t16-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.465 g/mol  logS: -5.65419  SlogP: 3.28679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810774  Sterimol/B1: 2.41379  Sterimol/B2: 3.71913  Sterimol/B3: 6.42249
  Sterimol/B4: 7.20327  Sterimol/L: 18.9674 
 
 Surface and Volume Properties
  Accessible surface: 700.168  Positive charged surface: 409.653  Negative charged surface: 290.514  Volume: 400.5
  Hydrophobic surface: 514.165  Hydrophilic surface: 186.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00449810
AURORAFEINCHEMIE-ZINC02098513