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NCID-ZINC01560216

 MMsINC code: MMs02222710
Type: Neutral
Formula: C8H15NO2
SMILES:   OC1CC(NC(=O)C)CCC1
InChI:   InChI=1/C8H15NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h7-8,11H,2-5H2,1H3,(H,9,10)/t7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.3087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.213 g/mol  logS: -0.52385  SlogP: 0.426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134312  Sterimol/B1: 3.07727  Sterimol/B2: 3.22981  Sterimol/B3: 3.64426
  Sterimol/B4: 3.93779  Sterimol/L: 11.2977 
 
 Surface and Volume Properties
  Accessible surface: 359.775  Positive charged surface: 266.152  Negative charged surface: 93.6227  Volume: 160.375
  Hydrophobic surface: 266.58  Hydrophilic surface: 93.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.