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NCID-ZINC05600037

 MMsINC code: MMs02478840
Type: Ionized
Formula: C12H24NO8+
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC1C([NH2+]CCC1O)CO
InChI:   InChI=1/C12H23NO8/c14-3-5-11(6(16)1-2-13-5)21-12-10(19)9(18)8(17)7(4-15)20-12/h5-19H,1-4H2/p+1/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)=72.5746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.323 g/mol  logS: 1.21669  SlogP: -5.1396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229312  Sterimol/B1: 2.47544  Sterimol/B2: 3.93302  Sterimol/B3: 4.25103
  Sterimol/B4: 6.58501  Sterimol/L: 12.4017 
 
 Surface and Volume Properties
  Accessible surface: 496.357  Positive charged surface: 385.915  Negative charged surface: 110.442  Volume: 273.625
  Hydrophobic surface: 248.006  Hydrophilic surface: 248.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 1
  Chiral centers: 8
 
 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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Parent related molecule:


MMs02478839
NCID-ZINC05600037