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ACROSORGANICS-ZINC02570069

 MMsINC code: MMs00014626
Type: Neutral
Formula: C8H15NO2
SMILES:   O(C(=O)C1CCCC1N)CC
InChI:   InChI=1/C8H15NO2/c1-2-11-8(10)6-4-3-5-7(6)9/h6-7H,2-5,9H2,1H3/t6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=22.6044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.213 g/mol  logS: -0.52791  SlogP: 0.6769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100778  Sterimol/B1: 2.4002  Sterimol/B2: 3.78653  Sterimol/B3: 3.89027
  Sterimol/B4: 3.91672  Sterimol/L: 11.9309 
 
 Surface and Volume Properties
  Accessible surface: 368.281  Positive charged surface: 286.739  Negative charged surface: 81.5421  Volume: 165.25
  Hydrophobic surface: 270.959  Hydrophilic surface: 97.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00014627
ACROSORGANICS-ZINC02570069