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NCID-ZINC05217465

 MMsINC code: MMs02449842
Type: Neutral
Formula: C12H13NO5
SMILES:   O1Cc2c(c(O)c(C\C=N/O)c(OC)c2C)C1=O
InChI:   InChI=1/C12H13NO5/c1-6-8-5-18-12(15)9(8)10(14)7(3-4-13-16)11(6)17-2/h4,14,16H,3,5H2,1-2H3/b13-4-

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Potential Energy
Epot(MMFF94)=79.7106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.238 g/mol  logS: -1.62071  SlogP: 1.64849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104878  Sterimol/B1: 2.06399  Sterimol/B2: 2.59864  Sterimol/B3: 3.79845
  Sterimol/B4: 7.30069  Sterimol/L: 12.2885 
 
 Surface and Volume Properties
  Accessible surface: 435.545  Positive charged surface: 307.399  Negative charged surface: 128.145  Volume: 224
  Hydrophobic surface: 228.324  Hydrophilic surface: 207.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.