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NCID-ZINC05842722

 MMsINC code: MMs02506000
Type: Neutral
Formula: C9H15NO3
SMILES:   O1CC2N(CCCCCC2O)C1=O
InChI:   InChI=1/C9H15NO3/c11-8-4-2-1-3-5-10-7(8)6-13-9(10)12/h7-8,11H,1-6H2/t7-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=125.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.223 g/mol  logS: -0.63616  SlogP: 0.7421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.306879  Sterimol/B1: 2.31561  Sterimol/B2: 4.10145  Sterimol/B3: 4.53869
  Sterimol/B4: 4.61913  Sterimol/L: 9.26824 
 
 Surface and Volume Properties
  Accessible surface: 347.511  Positive charged surface: 259.675  Negative charged surface: 87.8355  Volume: 171.875
  Hydrophobic surface: 247.505  Hydrophilic surface: 100.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.