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PUBCHEM-ZINC04566030

 MMsINC code: MMs03135123
Type: Neutral
Formula: C42H28O
SMILES:   O1C2C3C(C4c5c(C3c3c4cccc3)cccc5)C1c1c2cc2c(cc3C4c5c(C(c3c2)c
2c4cccc2)cccc5)c1
InChI:   InChI=1/C42H28O/c1-2-10-24-23(9-1)35-25-11-3-4-12-26(25)36(24)32-18-22-20-34-33(19-21(22)17-31(32)35)41-39-37-27-13-5-7-15-29(27)38(40(39)42(34)43-41)30-16-8-6-14-28(30)37/h1-20,35-42H/t35-,36+,37-,38+,39-,40-,41-,42+/m0/s1

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Potential Energy
Epot(MMFF94)=332.827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 548.685 g/mol  logS: -11.6822  SlogP: 9.6674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909377  Sterimol/B1: 2.28502  Sterimol/B2: 3.38903  Sterimol/B3: 4.96404
  Sterimol/B4: 8.91421  Sterimol/L: 19.8741 
 
 Surface and Volume Properties
  Accessible surface: 846.336  Positive charged surface: 475.133  Negative charged surface: 359.289  Volume: 534.25
  Hydrophobic surface: 818.002  Hydrophilic surface: 28.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.