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PEPTECH-ZINC04241558

 MMsINC code: MMs02617335
Type: Neutral
Formula: C8H11NO2
SMILES:   OC(=O)C1NCC(C1)CC#C
InChI:   InChI=1/C8H11NO2/c1-2-3-6-4-7(8(10)11)9-5-6/h1,6-7,9H,3-5H2,(H,10,11)/t6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=27.9445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.181 g/mol  logS: -0.58083  SlogP: 0.072408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114126  Sterimol/B1: 2.65217  Sterimol/B2: 3.49575  Sterimol/B3: 3.53988
  Sterimol/B4: 3.60695  Sterimol/L: 12.3671 
 
 Surface and Volume Properties
  Accessible surface: 359.395  Positive charged surface: 226.227  Negative charged surface: 133.168  Volume: 153.875
  Hydrophobic surface: 219.559  Hydrophilic surface: 139.836
 
 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.