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CHEMBRIDGE-ZINC00951275

 MMsINC code: MMs00647738
Type: Neutral
Formula: C26H25NO5
SMILES:   O(Cc1ccccc1)c1ccc(cc1OC)\C=C\C(=O)Nc1ccccc1C(OCC)=O
InChI:   InChI=1/C26H25NO5/c1-3-31-26(29)21-11-7-8-12-22(21)27-25(28)16-14-19-13-15-23(24(17-19)30-2)32-18-20-9-5-4-6-10-20/h4-17H,3,18H2,1-2H3,(H,27,28)/b16-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.488 g/mol  logS: -6.43829  SlogP: 5.3692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297338  Sterimol/B1: 2.52026  Sterimol/B2: 2.98294  Sterimol/B3: 4.80298
  Sterimol/B4: 10.0759  Sterimol/L: 22.1054 
 
 Surface and Volume Properties
  Accessible surface: 794.606  Positive charged surface: 500.746  Negative charged surface: 293.86  Volume: 422.625
  Hydrophobic surface: 688.914  Hydrophilic surface: 105.692
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.