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PUBCHEM-ZINC04202393

 MMsINC code: MMs03098759
Type: Neutral
Formula: C7H11NO3
SMILES:   OC(=O)C1CNCC1C(=O)C
InChI:   InChI=1/C7H11NO3/c1-4(9)5-2-8-3-6(5)7(10)11/h5-6,8H,2-3H2,1H3,(H,10,11)/t5-,6+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.78305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.169 g/mol  logS: 0.64617  SlogP: -0.5044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16718  Sterimol/B1: 2.85139  Sterimol/B2: 3.36917  Sterimol/B3: 3.597
  Sterimol/B4: 4.95191  Sterimol/L: 9.54587 
 
 Surface and Volume Properties
  Accessible surface: 333.248  Positive charged surface: 226.915  Negative charged surface: 106.333  Volume: 145.25
  Hydrophobic surface: 182.432  Hydrophilic surface: 150.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.