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PUBCHEM-ZINC00262682

MMsINC code: MMs02647535

Type: Neutral
Formula: C10H10Cl2N2O4
SMILES:   ClC(Cl)C(=O)NCC(O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H10Cl2N2O4/c11-9(12)10(16)13-5-8(15)6-1-3-7(4-2-6)14(17)18/h1-4,8-9,15H,5H2,(H,13,16)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=79.5047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.106 g/mol  logS: -3.52999  SlogP: 2.0635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701778  Sterimol/B1: 2.42039  Sterimol/B2: 3.2136  Sterimol/B3: 4.27919
  Sterimol/B4: 4.80597  Sterimol/L: 15.7475 
 
 Surface and Volume Properties
  Accessible surface: 482.003  Positive charged surface: 172.752  Negative charged surface: 309.251  Volume: 232.125
  Hydrophobic surface: 189.828  Hydrophilic surface: 292.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1

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Ions/Tautomers related molecules: no related molecules available.