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ENAMINE-ZINC03175781

 MMsINC code: MMs01295730
Type: Neutral
Formula: C24H17NO6
SMILES:   O1C2=C(c3c(cc(OC)c(OC)c3)C1c1ccc([N+](=O)[O-])cc1)C(=O)c1c2c
ccc1
InChI:   InChI=1/C24H17NO6/c1-29-19-11-17-18(12-20(19)30-2)23(13-7-9-14(10-8-13)25(27)28)31-24-16-6-4-3-5-15(16)22(26)21(17)24/h3-12,23H,1-2H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.401 g/mol  logS: -6.9632  SlogP: 4.8917  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0622048  Sterimol/B1: 3.38888  Sterimol/B2: 4.20755  Sterimol/B3: 5.19452
  Sterimol/B4: 8.26481  Sterimol/L: 16.5844 
 
 Surface and Volume Properties
  Accessible surface: 648.121  Positive charged surface: 382.978  Negative charged surface: 265.143  Volume: 370.625
  Hydrophobic surface: 507.386  Hydrophilic surface: 140.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.