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NCID-ZINC00900474

 MMsINC code: MMs02218057
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)=49.5844 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: 0.32351  Sterimol/B1: 2.56408  Sterimol/B2: 2.88589  Sterimol/B3: 3.95128
  Sterimol/B4: 5.42011  Sterimol/L: 10.4967 
 
 Surface and Volume Properties
  Accessible surface: 349.926  Positive charged surface: 276.18  Negative charged surface: 73.7457  Volume: 173.375
  Hydrophobic surface: 236.665  Hydrophilic surface: 113.261
 
 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.