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NCID-ZINC05022777

 MMsINC code: MMs02429016
Type: Neutral
Formula: C11H16N2O4
SMILES:   OC1CC(CC1N1C=C(C)C(=O)NC1=O)CO
InChI:   InChI=1/C11H16N2O4/c1-6-4-13(11(17)12-10(6)16)8-2-7(5-14)3-9(8)15/h4,7-9,14-15H,2-3,5H2,1H3,(H,12,16,17)/t7-,8+,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.5914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.259 g/mol  logS: -0.54764  SlogP: -0.4262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204829  Sterimol/B1: 2.02652  Sterimol/B2: 3.86215  Sterimol/B3: 3.94485
  Sterimol/B4: 7.02039  Sterimol/L: 12.1248 
 
 Surface and Volume Properties
  Accessible surface: 431.4  Positive charged surface: 305.846  Negative charged surface: 125.554  Volume: 216.375
  Hydrophobic surface: 224.812  Hydrophilic surface: 206.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.