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CHEMBRIDGE-ZINC00658438

 MMsINC code: MMs00638398
Type: Neutral
Formula: C24H14Cl2N2O4
SMILES:   Clc1cc(N2C(=O)C3C(C4c5c(cccc5)C3([N+](=O)[O-])c3c4cccc3)C2=O
)ccc1Cl
InChI:   InChI=1/C24H14Cl2N2O4/c25-17-10-9-12(11-18(17)26)27-22(29)20-19-13-5-1-3-7-15(13)24(28(31)32,21(20)23(27)30)16-8-4-2-6-14(16)19/h1-11,19-21H/t19-,20-,21-,24-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=201.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.292 g/mol  logS: -7.47601  SlogP: 5.0899  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.236676  Sterimol/B1: 2.58768  Sterimol/B2: 3.07702  Sterimol/B3: 6.39323
  Sterimol/B4: 8.66246  Sterimol/L: 16.1511 
 
 Surface and Volume Properties
  Accessible surface: 634.189  Positive charged surface: 242.095  Negative charged surface: 392.094  Volume: 376.625
  Hydrophobic surface: 530.337  Hydrophilic surface: 103.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.