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NCID-ZINC04946630

 MMsINC code: MMs02418283
Type: Neutral
Formula: C8H15NO3
SMILES:   OC1CCCCC1C(N)C(O)=O
InChI:   InChI=1/C8H15NO3/c9-7(8(11)12)5-3-1-2-4-6(5)10/h5-7,10H,1-4,9H2,(H,11,12)/t5-,6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=32.0585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.212 g/mol  logS: -0.4209  SlogP: -0.0506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.350293  Sterimol/B1: 2.26385  Sterimol/B2: 3.31631  Sterimol/B3: 3.52114
  Sterimol/B4: 5.81466  Sterimol/L: 9.47029 
 
 Surface and Volume Properties
  Accessible surface: 352.854  Positive charged surface: 259.373  Negative charged surface: 93.4814  Volume: 167
  Hydrophobic surface: 180.827  Hydrophilic surface: 172.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.