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NCID-ZINC04411147

 MMsINC code: MMs02385817
Type: Neutral
Formula: C8H13NO2
SMILES:   OC(=O)C(N)C1CCCC=C1
InChI:   InChI=1/C8H13NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h2,4,6-7H,1,3,5,9H2,(H,10,11)/t6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=32.3206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.197 g/mol  logS: -0.60124  SlogP: 0.7546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114457  Sterimol/B1: 2.56871  Sterimol/B2: 2.93698  Sterimol/B3: 3.35148
  Sterimol/B4: 4.87933  Sterimol/L: 10.1232 
 
 Surface and Volume Properties
  Accessible surface: 342.356  Positive charged surface: 242.107  Negative charged surface: 100.249  Volume: 154.625
  Hydrophobic surface: 179.557  Hydrophilic surface: 162.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.