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PUBCHEM-ZINC05592089

 MMsINC code: MMs03316284
Type: Neutral
Formula: C10H17NO3
SMILES:   O(C(=O)C(=O)N1CC(CCC1)C)CC
InChI:   InChI=1/C10H17NO3/c1-3-14-10(13)9(12)11-6-4-5-8(2)7-11/h8H,3-7H2,1-2H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.25 g/mol  logS: -1.34842  SlogP: 0.808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522372  Sterimol/B1: 2.74245  Sterimol/B2: 3.23554  Sterimol/B3: 3.39951
  Sterimol/B4: 4.87669  Sterimol/L: 14.16 
 
 Surface and Volume Properties
  Accessible surface: 427.348  Positive charged surface: 320.908  Negative charged surface: 106.44  Volume: 200.5
  Hydrophobic surface: 312.343  Hydrophilic surface: 115.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.