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SIAL-ZINC04543872

 MMsINC code: MMs03921647
Type: Neutral
Formula: C13H21NO10
SMILES:   O(C(=O)C)CC(O)C(O)C(O)C(NC(=O)C)C(O)CC(=O)C(O)=O
InChI:   InChI=1/C13H21NO10/c1-5(15)14-10(7(17)3-8(18)13(22)23)12(21)11(20)9(19)4-24-6(2)16/h7,9-12,17,19-21H,3-4H2,1-2H3,(H,14,15)(H,22,23)/t7-,9-,10+,11-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=96.2145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.308 g/mol  logS: 0.41505  SlogP: -3.4584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045175  Sterimol/B1: 2.17796  Sterimol/B2: 3.41142  Sterimol/B3: 3.42808
  Sterimol/B4: 7.60107  Sterimol/L: 19.2356 
 
 Surface and Volume Properties
  Accessible surface: 587.712  Positive charged surface: 358.414  Negative charged surface: 229.297  Volume: 298.125
  Hydrophobic surface: 256.036  Hydrophilic surface: 331.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03921648
SIAL-ZINC04543872