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NCID-ZINC05052704

 MMsINC code: MMs02434074
Type: Neutral
Formula: C12H17NO8
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC1(C=CC(O)C1O)C#N
InChI:   InChI=1/C12H17NO8/c13-4-12(2-1-5(15)10(12)19)21-11-9(18)8(17)7(16)6(3-14)20-11/h1-2,5-11,14-19H,3H2/t5-,6+,7-,8-,9-,10+,11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=123.473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.267 g/mol  logS: 0.27782  SlogP: -3.64312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13602  Sterimol/B1: 2.42249  Sterimol/B2: 4.80532  Sterimol/B3: 4.89481
  Sterimol/B4: 5.55341  Sterimol/L: 12.1583 
 
 Surface and Volume Properties
  Accessible surface: 491.923  Positive charged surface: 361.38  Negative charged surface: 130.543  Volume: 255.625
  Hydrophobic surface: 176.345  Hydrophilic surface: 315.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02434075
NCID-ZINC05052704