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NCID-ZINC05201838

 MMsINC code: MMs02447716
Type: Ionized
Formula: C12H28NO10+
SMILES:   OC(C(O)C(O)CO)C(O)C[NH2+]CC(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/p+1/t5-,6+,7-,8-,9+,10+,11-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.353 g/mol  logS: 2.69231  SlogP: -7.5784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212817  Sterimol/B1: 2.59093  Sterimol/B2: 2.70709  Sterimol/B3: 3.28845
  Sterimol/B4: 4.37148  Sterimol/L: 21.5676 
 
 Surface and Volume Properties
  Accessible surface: 598.313  Positive charged surface: 463.889  Negative charged surface: 134.424  Volume: 304.75
  Hydrophobic surface: 243.735  Hydrophilic surface: 354.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 10  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02447715
NCID-ZINC05201838