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PUBCHEM-ZINC00622320

 MMsINC code: MMs02714494
Type: Neutral
Formula: C27H28O4
SMILES:   O1C=CC(OCc2ccccc2)C(OCc2ccccc2)C1COCc1ccccc1
InChI:   InChI=1/C27H28O4/c1-4-10-22(11-5-1)18-28-21-26-27(31-20-24-14-8-3-9-15-24)25(16-17-29-26)30-19-23-12-6-2-7-13-23/h1-17,25-27H,18-21H2/t25-,26+,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.82 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.517 g/mol  logS: -5.76443  SlogP: 6.0857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122275  Sterimol/B1: 2.88725  Sterimol/B2: 4.65807  Sterimol/B3: 4.68992
  Sterimol/B4: 13.4269  Sterimol/L: 16.3256 
 
 Surface and Volume Properties
  Accessible surface: 782.726  Positive charged surface: 468.736  Negative charged surface: 313.99  Volume: 426.625
  Hydrophobic surface: 743.342  Hydrophilic surface: 39.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.