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NIH-ZINC04035737

 MMsINC code: MMs02527918
Type: Neutral
Formula: C12H17NO4
SMILES:   O=C1N(CCC(O)=O)C(=O)CC12CCCCC2
InChI:   InChI=1/C12H17NO4/c14-9-8-12(5-2-1-3-6-12)11(17)13(9)7-4-10(15)16/h1-8H2,(H,15,16)

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Potential Energy
Epot(MMFF94)=0.404491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.271 g/mol  logS: -1.68203  SlogP: 1.1705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146436  Sterimol/B1: 2.45709  Sterimol/B2: 3.44843  Sterimol/B3: 3.70322
  Sterimol/B4: 5.82672  Sterimol/L: 13.2231 
 
 Surface and Volume Properties
  Accessible surface: 433.549  Positive charged surface: 292.072  Negative charged surface: 141.477  Volume: 222.875
  Hydrophobic surface: 282.023  Hydrophilic surface: 151.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02527919
NIH-ZINC04035737