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PUBCHEM-ZINC04097539

 MMsINC code: MMs03090482
Type: Neutral
Formula: C12H17NO7
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC1(CC(O)C=C1)C#N
InChI:   InChI=1/C12H17NO7/c13-5-12(2-1-6(15)3-12)20-11-10(18)9(17)8(16)7(4-14)19-11/h1-2,6-11,14-18H,3-4H2/t6-,7+,8+,9-,10+,11-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=86.3976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.268 g/mol  logS: -0.12649  SlogP: -2.61392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931397  Sterimol/B1: 2.53815  Sterimol/B2: 3.6174  Sterimol/B3: 5.16354
  Sterimol/B4: 6.76238  Sterimol/L: 13.1966 
 
 Surface and Volume Properties
  Accessible surface: 482.106  Positive charged surface: 328.959  Negative charged surface: 153.147  Volume: 247.625
  Hydrophobic surface: 184.981  Hydrophilic surface: 297.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.