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PUBCHEM-ZINC05852134

 MMsINC code: MMs03417423
Type: Neutral
Formula: C12H15NO5
SMILES:   O1C(CO)C(O)CC1C1C=C(C=C)C(=O)NC1=O
InChI:   InChI=1/C12H15NO5/c1-2-6-3-7(12(17)13-11(6)16)9-4-8(15)10(5-14)18-9/h2-3,7-10,14-15H,1,4-5H2,(H,13,16,17)/t7-,8+,9-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=84.901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.254 g/mol  logS: -1.469  SlogP: -1.1179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540624  Sterimol/B1: 2.90838  Sterimol/B2: 3.38202  Sterimol/B3: 3.8434
  Sterimol/B4: 5.10326  Sterimol/L: 14.0529 
 
 Surface and Volume Properties
  Accessible surface: 454.825  Positive charged surface: 300.071  Negative charged surface: 154.753  Volume: 225.75
  Hydrophobic surface: 206.531  Hydrophilic surface: 248.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.