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NCID-ZINC05618830

 MMsINC code: MMs02481143
Type: Neutral
Formula: C10H12N2O5
SMILES:   OC1C(O)C(N2C=CC(=O)NC2=O)C=C1CO
InChI:   InChI=1/C10H12N2O5/c13-4-5-3-6(9(16)8(5)15)12-2-1-7(14)11-10(12)17/h1-3,6,8-9,13,15-16H,4H2,(H,11,14,17)/t6-,8-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=25.2721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.215 g/mol  logS: -0.36369  SlogP: -1.9254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148811  Sterimol/B1: 2.6888  Sterimol/B2: 4.10036  Sterimol/B3: 4.4967
  Sterimol/B4: 4.73249  Sterimol/L: 12.2889 
 
 Surface and Volume Properties
  Accessible surface: 418.203  Positive charged surface: 274.008  Negative charged surface: 144.195  Volume: 203
  Hydrophobic surface: 159.836  Hydrophilic surface: 258.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.