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OTAVA-ZINC01927831

 MMsINC code: MMs02568402
Type: Neutral
Formula: C28H27NO3
SMILES:   O1c2c(cc(cc2)C)/C(=N/c2ccc(cc2)C(OCC)=O)/C=C1c1ccc(cc1)C(C)C
InChI:   InChI=1/C28H27NO3/c1-5-31-28(30)22-11-13-23(14-12-22)29-25-17-27(21-9-7-20(8-10-21)18(2)3)32-26-15-6-19(4)16-24(25)26/h6-18H,5H2,1-4H3/b29-25+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.528 g/mol  logS: -9.15434  SlogP: 6.84942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624511  Sterimol/B1: 2.38105  Sterimol/B2: 2.97723  Sterimol/B3: 5.37605
  Sterimol/B4: 11.4892  Sterimol/L: 18.4094 
 
 Surface and Volume Properties
  Accessible surface: 766.783  Positive charged surface: 487.839  Negative charged surface: 278.944  Volume: 434.75
  Hydrophobic surface: 657.035  Hydrophilic surface: 109.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.