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PUBCHEM-ZINC05413202

 MMsINC code: MMs03261181
Type: Neutral
Formula: C12H19NO8
SMILES:   O1C(CO)C(O)C(O)C(O)C1OCCN1C(=O)CCC1=O
InChI:   InChI=1/C12H19NO8/c14-5-6-9(17)10(18)11(19)12(21-6)20-4-3-13-7(15)1-2-8(13)16/h6,9-12,14,17-19H,1-5H2/t6-,9+,10+,11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=51.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.283 g/mol  logS: 0.5382  SlogP: -3.0481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756772  Sterimol/B1: 3.36926  Sterimol/B2: 3.57822  Sterimol/B3: 3.97015
  Sterimol/B4: 6.15378  Sterimol/L: 14.0938 
 
 Surface and Volume Properties
  Accessible surface: 510.189  Positive charged surface: 372.906  Negative charged surface: 137.283  Volume: 259.75
  Hydrophobic surface: 278.47  Hydrophilic surface: 231.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.