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ACROSORGANICS-ZINC01698540

 MMsINC code: MMs00011304
Type: Neutral
Formula: C4H7NO2
SMILES:   OC(=O)C1NCC1
InChI:   InChI=1/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=22.9219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 101.105 g/mol  logS: 0.29607  SlogP: -0.5671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170821  Sterimol/B1: 2.51112  Sterimol/B2: 2.54849  Sterimol/B3: 3.50918
  Sterimol/B4: 3.94792  Sterimol/L: 8.64803 
 
 Surface and Volume Properties
  Accessible surface: 259.028  Positive charged surface: 84.3629  Negative charged surface: 63.7915  Volume: 93.75
  Hydrophobic surface: 110.873  Hydrophilic surface: 148.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00011305
ACROSORGANICS-ZINC01698540