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IFLAB-ZINC04243450

 MMsINC code: MMs02028496
Type: Neutral
Formula: C6H9NO2
SMILES:   OC(=O)C12NCCC1C2
InChI:   InChI=1/C6H9NO2/c8-5(9)6-3-4(6)1-2-7-6/h4,7H,1-3H2,(H,8,9)/t4-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=29.9703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.143 g/mol  logS: -0.13087  SlogP: -0.177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228257  Sterimol/B1: 2.63556  Sterimol/B2: 3.45388  Sterimol/B3: 3.45831
  Sterimol/B4: 3.74824  Sterimol/L: 8.79177 
 
 Surface and Volume Properties
  Accessible surface: 296.242  Positive charged surface: 205.204  Negative charged surface: 91.0377  Volume: 123.125
  Hydrophobic surface: 161.249  Hydrophilic surface: 134.993
 
 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.