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PUBCHEM-ZINC05157493

 MMsINC code: MMs03213946
Type: Neutral
Formula: C6H9NO2
SMILES:   OC(=O)C(N)CC=C=C
InChI:   InChI=1/C6H9NO2/c1-2-3-4-5(7)6(8)9/h3,5H,1,4,7H2,(H,8,9)/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.1413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.143 g/mol  logS: 0.14371  SlogP: 0.1295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931043  Sterimol/B1: 2.7928  Sterimol/B2: 3.10226  Sterimol/B3: 3.16398
  Sterimol/B4: 4.25737  Sterimol/L: 10.6463 
 
 Surface and Volume Properties
  Accessible surface: 326.553  Positive charged surface: 185.463  Negative charged surface: 141.09  Volume: 128.5
  Hydrophobic surface: 128.662  Hydrophilic surface: 197.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.