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NCID-ZINC05046454

 MMsINC code: MMs02431928
Type: Neutral
Formula: C28H24O
SMILES:   O=C(\C=C(\C1C2CC(C=C2)C1c1ccccc1)/c1ccccc1)c1ccccc1
InChI:   InChI=1/C28H24O/c29-26(21-12-6-2-7-13-21)19-25(20-10-4-1-5-11-20)28-24-17-16-23(18-24)27(28)22-14-8-3-9-15-22/h1-17,19,23-24,27-28H,18H2/b25-19-/t23-,24+,27-,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=259.525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.499 g/mol  logS: -7.51899  SlogP: 6.5588  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.252321  Sterimol/B1: 2.21799  Sterimol/B2: 4.85751  Sterimol/B3: 5.47239
  Sterimol/B4: 7.0239  Sterimol/L: 14.3791 
 
 Surface and Volume Properties
  Accessible surface: 579.414  Positive charged surface: 359.805  Negative charged surface: 219.609  Volume: 380.375
  Hydrophobic surface: 547.879  Hydrophilic surface: 31.535
 
 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: 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.