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CHEMSTAR-ZINC03154737

 MMsINC code: MMs01084576
Type: Neutral
Formula: C30H26O2
SMILES:   O=C(CC(C(CC(=O)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C30H26O2/c31-29(25-17-9-3-10-18-25)21-27(23-13-5-1-6-14-23)28(24-15-7-2-8-16-24)22-30(32)26-19-11-4-12-20-26/h1-20,27-28H,21-22H2/t27-,28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.536 g/mol  logS: -6.96074  SlogP: 7.1  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126054  Sterimol/B1: 2.36901  Sterimol/B2: 3.47386  Sterimol/B3: 5.33981
  Sterimol/B4: 10.3186  Sterimol/L: 16.4672 
 
 Surface and Volume Properties
  Accessible surface: 721.375  Positive charged surface: 404.96  Negative charged surface: 316.415  Volume: 436.5
  Hydrophobic surface: 687.37  Hydrophilic surface: 34.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.