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NCID-ZINC05554324

 MMsINC code: MMs02475114
Type: Neutral
Formula: C12H17NO6
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC1(CCC=C1)C#N
InChI:   InChI=1/C12H17NO6/c13-6-12(3-1-2-4-12)19-11-10(17)9(16)8(15)7(5-14)18-11/h1,3,7-11,14-17H,2,4-5H2/t7-,8+,9+,10+,11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=123.89 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.269 g/mol  logS: -0.21095  SlogP: -1.58472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173813  Sterimol/B1: 2.8119  Sterimol/B2: 4.1046  Sterimol/B3: 4.31909
  Sterimol/B4: 5.51142  Sterimol/L: 12.0431 
 
 Surface and Volume Properties
  Accessible surface: 450.453  Positive charged surface: 329.104  Negative charged surface: 121.349  Volume: 237.875
  Hydrophobic surface: 229.047  Hydrophilic surface: 221.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.