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PUBCHEM-ZINC01703262

 MMsINC code: MMs02818861
Type: Neutral
Formula: C12H13ClN2O4
SMILES:   Clc1nc2c(n1C1OC(CO)C(O)C1O)cccc2
InChI:   InChI=1/C12H13ClN2O4/c13-12-14-6-3-1-2-4-7(6)15(12)11-10(18)9(17)8(5-16)19-11/h1-4,8-11,16-18H,5H2/t8-,9+,10+,11+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.699 g/mol  logS: -2.59921  SlogP: 0.3967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928049  Sterimol/B1: 3.03994  Sterimol/B2: 3.71789  Sterimol/B3: 4.32795
  Sterimol/B4: 7.12717  Sterimol/L: 11.545 
 
 Surface and Volume Properties
  Accessible surface: 450.353  Positive charged surface: 256.094  Negative charged surface: 194.258  Volume: 235.875
  Hydrophobic surface: 278.198  Hydrophilic surface: 172.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02818862
PUBCHEM-ZINC01703262