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ACROSORGANICS-ZINC04283912

 MMsINC code: MMs00017948
Type: Neutral
Formula: C27H30O5
SMILES:   O1C(C)C(OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1O
InChI:   InChI=1/C27H30O5/c1-20-24(29-17-21-11-5-2-6-12-21)25(30-18-22-13-7-3-8-14-22)26(27(28)32-20)31-19-23-15-9-4-10-16-23/h2-16,20,24-28H,17-19H2,1H3/t20-,24+,25+,26-,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.532 g/mol  logS: -5.61904  SlogP: 5.2789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262162  Sterimol/B1: 2.5753  Sterimol/B2: 3.6471  Sterimol/B3: 6.90036
  Sterimol/B4: 11.1286  Sterimol/L: 17.037 
 
 Surface and Volume Properties
  Accessible surface: 725.67  Positive charged surface: 446.845  Negative charged surface: 278.826  Volume: 439.625
  Hydrophobic surface: 634.356  Hydrophilic surface: 91.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.