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PUBCHEM-ZINC04654766

 MMsINC code: MMs03147352
Type: Neutral
Formula: C9H15NO3
SMILES:   OC1CC2N(C(CC2)C1C(O)=O)C
InChI:   InChI=1/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/t5-,6+,7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=27.7276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.223 g/mol  logS: 0.0588  SlogP: -0.0854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.279433  Sterimol/B1: 2.38685  Sterimol/B2: 3.27612  Sterimol/B3: 4.28788
  Sterimol/B4: 5.07694  Sterimol/L: 10.3342 
 
 Surface and Volume Properties
  Accessible surface: 354.301  Positive charged surface: 277.048  Negative charged surface: 77.2529  Volume: 175.625
  Hydrophobic surface: 229.279  Hydrophilic surface: 125.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.