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NCID-ZINC05201839

 MMsINC code: MMs02447717
Type: Neutral
Formula: C12H27NO10
SMILES:   OC(C(O)C(O)CO)C(O)CNCC(O)C(O)C(O)C(O)CO
InChI:   InChI=1/C12H27NO10/c14-3-7(18)11(22)9(20)5(16)1-13-2-6(17)10(21)12(23)8(19)4-15/h5-23H,1-4H2/t5-,6-,7+,8+,9-,10+,11+,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.345 g/mol  logS: 2.66792  SlogP: -6.5522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02928  Sterimol/B1: 2.80529  Sterimol/B2: 3.48259  Sterimol/B3: 3.4828
  Sterimol/B4: 3.80719  Sterimol/L: 21.4768 
 
 Surface and Volume Properties
  Accessible surface: 597.098  Positive charged surface: 444.121  Negative charged surface: 152.977  Volume: 304.125
  Hydrophobic surface: 226.616  Hydrophilic surface: 370.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 11  Hydrogen bond acceptors: 11  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.