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PUBCHEM-ZINC05921953

 MMsINC code: MMs03444283
Type: Neutral
Formula: C10H21NO2
SMILES:   O(C(=O)C(N(CC)CC)CC)CC
InChI:   InChI=1/C10H21NO2/c1-5-9(10(12)13-8-4)11(6-2)7-3/h9H,5-8H2,1-4H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.283 g/mol  logS: -1.40721  SlogP: 1.6699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232713  Sterimol/B1: 2.16498  Sterimol/B2: 2.40726  Sterimol/B3: 5.70502
  Sterimol/B4: 6.38781  Sterimol/L: 12.1319 
 
 Surface and Volume Properties
  Accessible surface: 431.438  Positive charged surface: 317.826  Negative charged surface: 113.613  Volume: 209.5
  Hydrophobic surface: 318.264  Hydrophilic surface: 113.174
 
 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


MMs03444284
PUBCHEM-ZINC05921953