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NCID-ZINC04994673

 MMsINC code: MMs02425740
Type: Neutral
Formula: C9H17NO5
SMILES:   O1C(CO)C(N(C(=O)C)C)C(O)C1OC
InChI:   InChI=1/C9H17NO5/c1-5(12)10(2)7-6(4-11)15-9(14-3)8(7)13/h6-9,11,13H,4H2,1-3H3/t6-,7+,8+,9-/m0/s1

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Potential Energy
Epot(MMFF94)=80.2297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.237 g/mol  logS: 0.42575  SlogP: -1.4422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194273  Sterimol/B1: 2.99401  Sterimol/B2: 3.14519  Sterimol/B3: 3.93285
  Sterimol/B4: 6.27928  Sterimol/L: 12.1382 
 
 Surface and Volume Properties
  Accessible surface: 418.118  Positive charged surface: 337.866  Negative charged surface: 80.2525  Volume: 202.375
  Hydrophobic surface: 288.631  Hydrophilic surface: 129.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.