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ASINEX-ZINC03671424

 MMsINC code: MMs00289778
Type: Neutral
Formula: C8H13NO3
SMILES:   O=C1N(CC(C1)C(O)=O)C(C)C
InChI:   InChI=1/C8H13NO3/c1-5(2)9-4-6(8(11)12)3-7(9)10/h5-6H,3-4H2,1-2H3,(H,11,12)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=1.71424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.196 g/mol  logS: -0.09462  SlogP: 0.3279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165415  Sterimol/B1: 2.46716  Sterimol/B2: 3.28986  Sterimol/B3: 3.83308
  Sterimol/B4: 4.45645  Sterimol/L: 11.5301 
 
 Surface and Volume Properties
  Accessible surface: 362.311  Positive charged surface: 243.336  Negative charged surface: 118.975  Volume: 164.375
  Hydrophobic surface: 199.475  Hydrophilic surface: 162.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00289779
ASINEX-ZINC03671424