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PUBCHEM-ZINC02896234

 MMsINC code: MMs02955782
Type: Neutral
Formula: C30H20N2O4
SMILES:   O1C(=Nc2c(cc(cc2)-c2cc3c(N=C(OC3=O)c3ccccc3C)cc2)C1=O)c1cccc
c1C
InChI:   InChI=1/C30H20N2O4/c1-17-7-3-5-9-21(17)27-31-25-13-11-19(15-23(25)29(33)35-27)20-12-14-26-24(16-20)30(34)36-28(32-26)22-10-6-4-8-18(22)2/h3-16H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.5 g/mol  logS: -11.0197  SlogP: 6.46784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00309  Sterimol/B1: 2.28316  Sterimol/B2: 2.9037  Sterimol/B3: 2.96085
  Sterimol/B4: 6.86404  Sterimol/L: 24.7433 
 
 Surface and Volume Properties
  Accessible surface: 739.18  Positive charged surface: 382.916  Negative charged surface: 345.255  Volume: 439.75
  Hydrophobic surface: 607.976  Hydrophilic surface: 131.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.