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PUBCHEM-ZINC02983041

 MMsINC code: MMs02974179
Type: Neutral
Formula: C10H12N2O5
SMILES:   o1c(ccc1C)C(=O)NCC(=O)NCC(O)=O
InChI:   InChI=1/C10H12N2O5/c1-6-2-3-7(17-6)10(16)12-4-8(13)11-5-9(14)15/h2-3H,4-5H2,1H3,(H,11,13)(H,12,16)(H,14,15)

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Potential Energy
Epot(MMFF94)=31.3401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.215 g/mol  logS: -1.76438  SlogP: -0.48138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00938228  Sterimol/B1: 2.24619  Sterimol/B2: 2.37563  Sterimol/B3: 2.51209
  Sterimol/B4: 6.24211  Sterimol/L: 16.5609 
 
 Surface and Volume Properties
  Accessible surface: 474.01  Positive charged surface: 289.165  Negative charged surface: 184.845  Volume: 209.625
  Hydrophobic surface: 254.117  Hydrophilic surface: 219.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02974180
PUBCHEM-ZINC02983041