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PUBCHEM-ZINC02182850

 MMsINC code: MMs02882581
Type: Neutral
Formula: C25H18O3
SMILES:   O(C)c1cc2c(cccc2)c(-c2c3c(c4c(cccc4)c2O)cccc3)c1O
InChI:   InChI=1/C25H18O3/c1-28-21-14-15-8-2-3-9-16(15)22(25(21)27)23-19-12-6-4-10-17(19)18-11-5-7-13-20(18)24(23)26/h2-14,26-27H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.416 g/mol  logS: -8.77138  SlogP: 6.233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257905  Sterimol/B1: 2.49271  Sterimol/B2: 4.90348  Sterimol/B3: 6.0075
  Sterimol/B4: 8.34015  Sterimol/L: 15.1139 
 
 Surface and Volume Properties
  Accessible surface: 599.215  Positive charged surface: 347.362  Negative charged surface: 229.97  Volume: 352.25
  Hydrophobic surface: 523.687  Hydrophilic surface: 75.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.