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OTAVA-ZINC00948763

 MMsINC code: MMs02557472
Type: Neutral
Formula: C27H22N2O5
SMILES:   O(C(=O)c1ccc(cc1)C)c1ccc(cc1)\C=C(/C(=O)Nc1ccccc1C(OCC)=O)\C
#N
InChI:   InChI=1/C27H22N2O5/c1-3-33-27(32)23-6-4-5-7-24(23)29-25(30)21(17-28)16-19-10-14-22(15-11-19)34-26(31)20-12-8-18(2)9-13-20/h4-16H,3H2,1-2H3,(H,29,30)/b21-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.2 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.482 g/mol  logS: -7.54457  SlogP: 4.9366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173546  Sterimol/B1: 2.537  Sterimol/B2: 3.46982  Sterimol/B3: 4.24337
  Sterimol/B4: 9.86692  Sterimol/L: 23.5448 
 
 Surface and Volume Properties
  Accessible surface: 790.851  Positive charged surface: 453.469  Negative charged surface: 337.382  Volume: 432.5
  Hydrophobic surface: 630.954  Hydrophilic surface: 159.897
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.