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PUBCHEM-ZINC04203706

 MMsINC code: MMs03099740
Type: Neutral
Formula: C6H11NO3
SMILES:   O(C)C1CNCC1C(O)=O
InChI:   InChI=1/C6H11NO3/c1-10-5-3-7-2-4(5)6(8)9/h4-5,7H,2-3H2,1H3,(H,8,9)/t4-,5-/m1/s1

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Potential Energy
Epot(MMFF94)=14.2268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.158 g/mol  logS: 0.59872  SlogP: -0.6946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131259  Sterimol/B1: 2.86327  Sterimol/B2: 2.87447  Sterimol/B3: 3.03565
  Sterimol/B4: 5.11436  Sterimol/L: 9.35829 
 
 Surface and Volume Properties
  Accessible surface: 327.692  Positive charged surface: 266.569  Negative charged surface: 61.1224  Volume: 136.5
  Hydrophobic surface: 199.65  Hydrophilic surface: 128.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.