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PUBCHEM-ZINC01663412

 MMsINC code: MMs02818400
Type: Neutral
Formula: C28H25NO5
SMILES:   O(C)c1cc(ccc1OC)CCn1c2c(c3c1cc1c(c3)cccc1)c(C(OC)=O)c(O)cc2
InChI:   InChI=1/C28H25NO5/c1-32-24-11-8-17(14-25(24)33-2)12-13-29-21-9-10-23(30)27(28(31)34-3)26(21)20-15-18-6-4-5-7-19(18)16-22(20)29/h4-11,14-16,30H,12-13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.51 g/mol  logS: -7.24326  SlogP: 5.96617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231086  Sterimol/B1: 2.7273  Sterimol/B2: 3.8473  Sterimol/B3: 5.00214
  Sterimol/B4: 9.21153  Sterimol/L: 19.4621 
 
 Surface and Volume Properties
  Accessible surface: 745.116  Positive charged surface: 484.061  Negative charged surface: 240.84  Volume: 436.75
  Hydrophobic surface: 649.342  Hydrophilic surface: 95.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.