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NCID-ZINC05502344

 MMsINC code: MMs02469018
Type: Neutral
Formula: C6H9NO5
SMILES:   O1C2NC(OC2C(O)C1CO)=O
InChI:   InChI=1/C6H9NO5/c8-1-2-3(9)4-5(11-2)7-6(10)12-4/h2-5,8-9H,1H2,(H,7,10)/t2-,3+,4+,5+/m0/s1

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Potential Energy
Epot(MMFF94)=58.5508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.14 g/mol  logS: 0.2441  SlogP: -1.8271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135157  Sterimol/B1: 2.73861  Sterimol/B2: 3.09265  Sterimol/B3: 3.38669
  Sterimol/B4: 3.76921  Sterimol/L: 11.2036 
 
 Surface and Volume Properties
  Accessible surface: 327.086  Positive charged surface: 222.073  Negative charged surface: 105.013  Volume: 137.5
  Hydrophobic surface: 101.647  Hydrophilic surface: 225.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.