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CHEMBRIDGE-ZINC02836023

 MMsINC code: MMs00722790
Type: Neutral
Formula: C9H17NO5
SMILES:   O1C(CO)C(O)C(O)C(O)C1NCC=C
InChI:   InChI=1/C9H17NO5/c1-2-3-10-9-8(14)7(13)6(12)5(4-11)15-9/h2,5-14H,1,3-4H2/t5-,6+,7-,8+,9-/m1/s1

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Potential Energy
Epot(MMFF94)=66.4066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.237 g/mol  logS: 0.78424  SlogP: -2.4381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140553  Sterimol/B1: 3.49885  Sterimol/B2: 3.58204  Sterimol/B3: 4.48416
  Sterimol/B4: 4.93063  Sterimol/L: 12.5849 
 
 Surface and Volume Properties
  Accessible surface: 436.184  Positive charged surface: 323.804  Negative charged surface: 112.38  Volume: 201.125
  Hydrophobic surface: 196.571  Hydrophilic surface: 239.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.