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BACHEM-ZINC02389620

 MMsINC code: MMs00482951
Type: Neutral
Formula: C6H13NO2
SMILES:   OC(=O)C(NC)CCC
InChI:   InChI=1/C6H13NO2/c1-3-4-5(7-2)6(8)9/h5,7H,3-4H2,1-2H3,(H,8,9)/t5-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.2796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.175 g/mol  logS: -0.39752  SlogP: 0.4591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132912  Sterimol/B1: 2.90247  Sterimol/B2: 2.93818  Sterimol/B3: 4.04801
  Sterimol/B4: 4.43614  Sterimol/L: 9.84387 
 
 Surface and Volume Properties
  Accessible surface: 336.514  Positive charged surface: 256.829  Negative charged surface: 79.6858  Volume: 138.125
  Hydrophobic surface: 211.387  Hydrophilic surface: 125.127
 
 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.