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NCID-ZINC04792068

 MMsINC code: MMs02406420
Type: Neutral
Formula: C8H15NO3
SMILES:   OC1CC(N(C1)C)C(OCC)=O
InChI:   InChI=1/C8H15NO3/c1-3-12-8(11)7-4-6(10)5-9(7)2/h6-7,10H,3-5H2,1-2H3/t6-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=44.1756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.212 g/mol  logS: -0.37188  SlogP: -0.3855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083785  Sterimol/B1: 2.53908  Sterimol/B2: 3.61666  Sterimol/B3: 3.66608
  Sterimol/B4: 4.65492  Sterimol/L: 12.2323 
 
 Surface and Volume Properties
  Accessible surface: 394.461  Positive charged surface: 313.797  Negative charged surface: 80.6633  Volume: 173.5
  Hydrophobic surface: 285.967  Hydrophilic surface: 108.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.