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PUBCHEM-ZINC03875284

 MMsINC code: MMs03082913
Type: Neutral
Formula: C10H21NO7
SMILES:   OC1C(O)C(O)(CC(NC(CO)CO)C1O)CO
InChI:   InChI=1/C10H21NO7/c12-2-5(3-13)11-6-1-10(18,4-14)9(17)8(16)7(6)15/h5-9,11-18H,1-4H2/t6-,7-,8+,9+,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.278 g/mol  logS: 1.70969  SlogP: -4.4924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228652  Sterimol/B1: 2.277  Sterimol/B2: 4.2255  Sterimol/B3: 5.12743
  Sterimol/B4: 5.48021  Sterimol/L: 11.1696 
 
 Surface and Volume Properties
  Accessible surface: 446.275  Positive charged surface: 369.674  Negative charged surface: 76.6015  Volume: 232.375
  Hydrophobic surface: 188.268  Hydrophilic surface: 258.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03082914
PUBCHEM-ZINC03875284