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FDA-ZINC03831021

 MMsINC code: MMs01726921
Type: Neutral
Formula: C10H22Cl2N2O4
SMILES:   ClCCNCC(O)C(O)C(O)C(O)CNCCCl
InChI:   InChI=1/C10H22Cl2N2O4/c11-1-3-13-5-7(15)9(17)10(18)8(16)6-14-4-2-12/h7-10,13-18H,1-6H2/t7-,8+,9-,10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.202 g/mol  logS: 0.15518  SlogP: -1.9132  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0369659  Sterimol/B1: 3.01158  Sterimol/B2: 3.24765  Sterimol/B3: 3.34556
  Sterimol/B4: 3.6861  Sterimol/L: 20.5765 
 
 Surface and Volume Properties
  Accessible surface: 556.594  Positive charged surface: 349.694  Negative charged surface: 206.9  Volume: 270
  Hydrophobic surface: 263.333  Hydrophilic surface: 293.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.