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ACROSORGANICS-ZINC04100872

 MMsINC code: MMs00016635
Type: Neutral
Formula: C7H11NO3
SMILES:   O=C1NC(CC1)C(OCC)=O
InChI:   InChI=1/C7H11NO3/c1-2-11-7(10)5-3-4-6(9)8-5/h5H,2-4H2,1H3,(H,8,9)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=22.1704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.169 g/mol  logS: -0.73102  SlogP: -0.1719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674004  Sterimol/B1: 2.90809  Sterimol/B2: 3.04063  Sterimol/B3: 3.08829
  Sterimol/B4: 3.90689  Sterimol/L: 12.1865 
 
 Surface and Volume Properties
  Accessible surface: 357.06  Positive charged surface: 246.377  Negative charged surface: 110.682  Volume: 149.75
  Hydrophobic surface: 219.797  Hydrophilic surface: 137.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.