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PUBCHEM-ZINC05487601

 MMsINC code: MMs03283581
Type: Neutral
Formula: C29H28O2
SMILES:   OC(c1ccc(cc1)CCCc1ccc(cc1)C(O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C29H28O2/c30-28(24-10-3-1-4-11-24)26-18-14-22(15-19-26)8-7-9-23-16-20-27(21-17-23)29(31)25-12-5-2-6-13-25/h1-6,10-21,28-31H,7-9H2/t28-,29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.541 g/mol  logS: -7.46924  SlogP: 6.21624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0919648  Sterimol/B1: 2.5226  Sterimol/B2: 3.70262  Sterimol/B3: 3.95926
  Sterimol/B4: 9.5472  Sterimol/L: 17.2548 
 
 Surface and Volume Properties
  Accessible surface: 741.241  Positive charged surface: 409.285  Negative charged surface: 331.957  Volume: 429.625
  Hydrophobic surface: 664.665  Hydrophilic surface: 76.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.