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NCID-ZINC05203205

 MMsINC code: MMs02448730
Type: Neutral
Formula: C36H28O2
SMILES:   O(C)C1(c2c(cc3c(c2)cccc3)C(OC)(c2c1cc1c(c2)cccc1)c1ccccc1)c1
ccccc1
InChI:   InChI=1/C36H28O2/c1-37-35(29-17-5-3-6-18-29)31-21-25-13-9-11-15-27(25)23-33(31)36(38-2,30-19-7-4-8-20-30)34-24-28-16-12-10-14-26(28)22-32(34)35/h3-24H,1-2H3/t35-,36+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=230.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.618 g/mol  logS: -10.7991  SlogP: 8.806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.43518  Sterimol/B1: 2.50032  Sterimol/B2: 3.21758  Sterimol/B3: 9.0486
  Sterimol/B4: 9.37193  Sterimol/L: 16.6701 
 
 Surface and Volume Properties
  Accessible surface: 713.861  Positive charged surface: 434.192  Negative charged surface: 263.661  Volume: 487.75
  Hydrophobic surface: 705.282  Hydrophilic surface: 8.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.