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OTAVA-ZINC05033455

 MMsINC code: MMs02588398
Type: Neutral
Formula: C25H21NO5
SMILES:   O1C(Cc2c(ccc(c2)C(=O)Nc2ccc(cc2C(OC)=O)C)C1=O)c1ccccc1
InChI:   InChI=1/C25H21NO5/c1-15-8-11-21(20(12-15)24(28)30-2)26-23(27)17-9-10-19-18(13-17)14-22(31-25(19)29)16-6-4-3-5-7-16/h3-13,22H,14H2,1-2H3,(H,26,27)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.445 g/mol  logS: -6.54402  SlogP: 4.58359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281014  Sterimol/B1: 2.49918  Sterimol/B2: 3.33597  Sterimol/B3: 3.90357
  Sterimol/B4: 8.39776  Sterimol/L: 20.4998 
 
 Surface and Volume Properties
  Accessible surface: 704.526  Positive charged surface: 423.952  Negative charged surface: 280.574  Volume: 388.75
  Hydrophobic surface: 588.815  Hydrophilic surface: 115.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.