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NCID-ZINC04974860

 MMsINC code: MMs02422906
Type: Neutral
Formula: C28H22O
SMILES:   OC1(CCCc2c1cc1c(c3c(cc1)cccc3)c2)c1c2c(ccc1)cccc2
InChI:   InChI=1/C28H22O/c29-28(26-13-5-9-19-7-2-4-12-24(19)26)16-6-10-22-17-25-21(18-27(22)28)15-14-20-8-1-3-11-23(20)25/h1-5,7-9,11-15,17-18,29H,6,10,16H2/t28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.483 g/mol  logS: -9.4583  SlogP: 7.02987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201342  Sterimol/B1: 2.42537  Sterimol/B2: 2.84766  Sterimol/B3: 7.03463
  Sterimol/B4: 7.94228  Sterimol/L: 15.1933 
 
 Surface and Volume Properties
  Accessible surface: 607.984  Positive charged surface: 327.394  Negative charged surface: 257.089  Volume: 375.25
  Hydrophobic surface: 579.488  Hydrophilic surface: 28.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.