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ACROSORGANICS-ZINC02539406

 MMsINC code: MMs00014083
Type: Neutral
Formula: C7H13NO2
SMILES:   O(C)C1N(CCCC1)C=O
InChI:   InChI=1/C7H13NO2/c1-10-7-4-2-3-5-8(7)6-9/h6-7H,2-5H2,1H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.3211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.186 g/mol  logS: -0.33092  SlogP: 0.6012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152554  Sterimol/B1: 2.89918  Sterimol/B2: 3.28184  Sterimol/B3: 3.47266
  Sterimol/B4: 5.09579  Sterimol/L: 9.94747 
 
 Surface and Volume Properties
  Accessible surface: 329.042  Positive charged surface: 265.014  Negative charged surface: 64.0282  Volume: 146.5
  Hydrophobic surface: 264.455  Hydrophilic surface: 64.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.