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ASINEX-ZINC04312752

 MMsINC code: MMs00324647
Type: Neutral
Formula: C6H9NO3
SMILES:   OC(=O)C(=O)N1CCCC1
InChI:   InChI=1/C6H9NO3/c8-5(6(9)10)7-3-1-2-4-7/h1-4H2,(H,9,10)

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Potential Energy
Epot(MMFF94)=38.0943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.142 g/mol  logS: -0.20534  SlogP: -0.3066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824114  Sterimol/B1: 2.31142  Sterimol/B2: 2.57335  Sterimol/B3: 3.08705
  Sterimol/B4: 4.82712  Sterimol/L: 10.3923 
 
 Surface and Volume Properties
  Accessible surface: 313.004  Positive charged surface: 221.137  Negative charged surface: 91.8664  Volume: 129.5
  Hydrophobic surface: 178.286  Hydrophilic surface: 134.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00324648
ASINEX-ZINC04312752