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CHEMBLOCK-ZINC00707266

 MMsINC code: MMs00506769
Type: Neutral
Formula: C25H17NO4
SMILES:   O1c2cc(N3C(=O)C4C(C5c6c(C4c4c5cccc4)cccc6)C3=O)ccc2OC1
InChI:   InChI=1/C25H17NO4/c27-24-22-20-14-5-1-2-6-15(14)21(17-8-4-3-7-16(17)20)23(22)25(28)26(24)13-9-10-18-19(11-13)30-12-29-18/h1-11,20-23H,12H2/t20-,21+,22-,23-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.414 g/mol  logS: -5.13785  SlogP: 3.8119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146895  Sterimol/B1: 2.54449  Sterimol/B2: 3.29498  Sterimol/B3: 5.1008
  Sterimol/B4: 8.74088  Sterimol/L: 16.2848 
 
 Surface and Volume Properties
  Accessible surface: 613.692  Positive charged surface: 350.652  Negative charged surface: 263.04  Volume: 354.25
  Hydrophobic surface: 494.89  Hydrophilic surface: 118.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.