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NCID-ZINC04946631

 MMsINC code: MMs02418284
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)=33.6871 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: 0.194423  Sterimol/B1: 2.45632  Sterimol/B2: 2.76865  Sterimol/B3: 3.59645
  Sterimol/B4: 5.5327  Sterimol/L: 10.159 
 
 Surface and Volume Properties
  Accessible surface: 351.206  Positive charged surface: 257.525  Negative charged surface: 93.6809  Volume: 168.125
  Hydrophobic surface: 181.999  Hydrophilic surface: 169.207
 
 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.