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NCID-ZINC05554317

 MMsINC code: MMs02475111
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)=98.7452 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: 0.144973  Sterimol/B1: 3.35451  Sterimol/B2: 3.78625  Sterimol/B3: 4.45798
  Sterimol/B4: 5.88234  Sterimol/L: 12.1604 
 
 Surface and Volume Properties
  Accessible surface: 463.177  Positive charged surface: 339.227  Negative charged surface: 123.951  Volume: 242.625
  Hydrophobic surface: 237.221  Hydrophilic surface: 225.956
 
 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.