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PUBCHEM-ZINC06424574

 MMsINC code: MMs03724221
Type: Neutral
Formula: C27H30O3
SMILES:   O1C2=C(CCCCCC2Cc2ccccc2)C(O)=C(C(CC)c2ccccc2)C1=O
InChI:   InChI=1/C27H30O3/c1-2-22(20-14-8-4-9-15-20)24-25(28)23-17-11-5-10-16-21(26(23)30-27(24)29)18-19-12-6-3-7-13-19/h3-4,6-9,12-15,21-22,28H,2,5,10-11,16-18H2,1H3/t21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.534 g/mol  logS: -7.46206  SlogP: 6.62617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246946  Sterimol/B1: 2.50977  Sterimol/B2: 4.27199  Sterimol/B3: 7.6193
  Sterimol/B4: 8.23204  Sterimol/L: 13.9053 
 
 Surface and Volume Properties
  Accessible surface: 620.234  Positive charged surface: 395.629  Negative charged surface: 224.606  Volume: 406.125
  Hydrophobic surface: 568.421  Hydrophilic surface: 51.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.