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NCID-ZINC04896900

 MMsINC code: MMs02413942
Type: Ionized
Formula: C10H15N2O5-
SMILES:   O1C(C)C(NC1=O)C(=O)NC(C(C)C)C(=O)[O-]
InChI:   InChI=1/C10H16N2O5/c1-4(2)6(9(14)15)11-8(13)7-5(3)17-10(16)12-7/h4-7H,1-3H3,(H,11,13)(H,12,16)(H,14,15)/p-1/t5-,6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=34.2141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.239 g/mol  logS: -1.47559  SlogP: -1.626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849551  Sterimol/B1: 2.44627  Sterimol/B2: 2.97277  Sterimol/B3: 3.84042
  Sterimol/B4: 5.54518  Sterimol/L: 13.1678 
 
 Surface and Volume Properties
  Accessible surface: 437.155  Positive charged surface: 254.68  Negative charged surface: 182.475  Volume: 219.625
  Hydrophobic surface: 188.809  Hydrophilic surface: 248.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02413941
NCID-ZINC04896900