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CHEMSTAR-ZINC00990544

 MMsINC code: MMs01076859
Type: Neutral
Formula: C32H23NO4
SMILES:   O=C1N(C(=O)C2C1C1c3c(C2c2c1cccc2)cccc3)c1cc(ccc1)C(OCc1ccccc
1)=O
InChI:   InChI=1/C32H23NO4/c34-30-28-26-22-13-4-5-14-23(22)27(25-16-7-6-15-24(25)26)29(28)31(35)33(30)21-12-8-11-20(17-21)32(36)37-18-19-9-2-1-3-10-19/h1-17,26-29H,18H2/t26-,27+,28-,29+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.539 g/mol  logS: -7.33238  SlogP: 5.7066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562386  Sterimol/B1: 4.30976  Sterimol/B2: 4.35223  Sterimol/B3: 4.58384
  Sterimol/B4: 5.42916  Sterimol/L: 22.47 
 
 Surface and Volume Properties
  Accessible surface: 762.62  Positive charged surface: 423.12  Negative charged surface: 339.5  Volume: 459
  Hydrophobic surface: 662.391  Hydrophilic surface: 100.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.