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NCID-ZINC01641143

 MMsINC code: MMs02283160
Type: Neutral
Formula: C8H17NO2
SMILES:   OC(C(=O)NCCCCC)C
InChI:   InChI=1/C8H17NO2/c1-3-4-5-6-9-8(11)7(2)10/h7,10H,3-6H2,1-2H3,(H,9,11)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=12.2091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.229 g/mol  logS: -1.4472  SlogP: 0.6736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044788  Sterimol/B1: 2.78277  Sterimol/B2: 3.19947  Sterimol/B3: 3.33572
  Sterimol/B4: 3.58462  Sterimol/L: 13.8266 
 
 Surface and Volume Properties
  Accessible surface: 398.627  Positive charged surface: 294.21  Negative charged surface: 104.417  Volume: 175.375
  Hydrophobic surface: 265.483  Hydrophilic surface: 133.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.