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PUBCHEM-ZINC05132259

 MMsINC code: MMs03207224
Type: Neutral
Formula: C25H26O5
SMILES:   O(C(=O)C1C(C)(C)C1\C=C(\C(OC)=O)/C)Cc1cc(ccc1)C(=O)c1ccccc1
InChI:   InChI=1/C25H26O5/c1-16(23(27)29-4)13-20-21(25(20,2)3)24(28)30-15-17-9-8-12-19(14-17)22(26)18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3/b16-13-/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.478 g/mol  logS: -5.66437  SlogP: 4.6187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648604  Sterimol/B1: 2.45974  Sterimol/B2: 4.80041  Sterimol/B3: 5.45167
  Sterimol/B4: 6.9682  Sterimol/L: 18.0524 
 
 Surface and Volume Properties
  Accessible surface: 718.009  Positive charged surface: 449.407  Negative charged surface: 268.602  Volume: 407.375
  Hydrophobic surface: 635.556  Hydrophilic surface: 82.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.