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PEPTECH-ZINC02385908

 MMsINC code: MMs02616373
Type: Neutral
Formula: C6H11NO2
SMILES:   OC(=O)CC(N)CC=C
InChI:   InChI=1/C6H11NO2/c1-2-3-5(7)4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=13.3332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.159 g/mol  logS: 0.14874  SlogP: 0.3645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109945  Sterimol/B1: 2.52143  Sterimol/B2: 2.61903  Sterimol/B3: 3.61437
  Sterimol/B4: 4.12147  Sterimol/L: 11.5159 
 
 Surface and Volume Properties
  Accessible surface: 326.379  Positive charged surface: 208.243  Negative charged surface: 118.136  Volume: 133.625
  Hydrophobic surface: 134.623  Hydrophilic surface: 191.756
 
 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.