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PUBCHEM-ZINC06363270

 MMsINC code: MMs03687502
Type: Neutral
Formula: C8H13NO3
SMILES:   OC(=O)C1N(CCCC1)C(=O)C
InChI:   InChI=1/C8H13NO3/c1-6(10)9-5-3-2-4-7(9)8(11)12/h7H,2-5H2,1H3,(H,11,12)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=49.9644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.196 g/mol  logS: -0.41447  SlogP: 0.472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189551  Sterimol/B1: 2.40696  Sterimol/B2: 2.78206  Sterimol/B3: 3.38462
  Sterimol/B4: 6.72973  Sterimol/L: 9.74189 
 
 Surface and Volume Properties
  Accessible surface: 348.24  Positive charged surface: 244.111  Negative charged surface: 104.129  Volume: 160.875
  Hydrophobic surface: 243.051  Hydrophilic surface: 105.189
 
 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


MMs03687503
PUBCHEM-ZINC06363270