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PUBCHEM-ZINC06436995

 MMsINC code: MMs03727326
Type: Neutral
Formula: C8H13NO2
SMILES:   OC(=O)C(N)CC(CC#C)C
InChI:   InChI=1/C8H13NO2/c1-3-4-6(2)5-7(9)8(10)11/h1,6-7H,4-5,9H2,2H3,(H,10,11)/t6-,7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.5051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.197 g/mol  logS: -1.31052  SlogP: 0.447808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195874  Sterimol/B1: 2.13111  Sterimol/B2: 3.2345  Sterimol/B3: 3.61954
  Sterimol/B4: 5.11526  Sterimol/L: 11.732 
 
 Surface and Volume Properties
  Accessible surface: 370.612  Positive charged surface: 225.285  Negative charged surface: 145.328  Volume: 163.375
  Hydrophobic surface: 192.085  Hydrophilic surface: 178.527
 
 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.