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AURORAFEINCHEMIE-ZINC04080954

 MMsINC code: MMs00466884
Type: Neutral
Formula: C24H30O5
SMILES:   OC1(C(=O)COC(=O)C)C2(C(CC1C)C1C(=CC2)C2(C(=CC(=O)C=C2)CC1)C)
C
InChI:   InChI=1/C24H30O5/c1-14-11-20-18-6-5-16-12-17(26)7-9-22(16,3)19(18)8-10-23(20,4)24(14,28)21(27)13-29-15(2)25/h7-9,12,14,18,20,28H,5-6,10-11,13H2,1-4H3/t14-,18-,20-,22+,23+,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.499 g/mol  logS: -4.80556  SlogP: 3.3237  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.133176  Sterimol/B1: 2.40516  Sterimol/B2: 3.51903  Sterimol/B3: 5.01917
  Sterimol/B4: 8.07143  Sterimol/L: 18.7394 
 
 Surface and Volume Properties
  Accessible surface: 625.443  Positive charged surface: 391.892  Negative charged surface: 233.551  Volume: 385.25
  Hydrophobic surface: 427.354  Hydrophilic surface: 198.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.