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PUBCHEM-ZINC05591386

 MMsINC code: MMs03315944
Type: Neutral
Formula: C10H21NO
SMILES:   O=C(NC(CC)C)C(CCC)C
InChI:   InChI=1/C10H21NO/c1-5-7-8(3)10(12)11-9(4)6-2/h8-9H,5-7H2,1-4H3,(H,11,12)/t8-,9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.14016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.284 g/mol  logS: -2.06064  SlogP: 2.3373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109647  Sterimol/B1: 2.59238  Sterimol/B2: 3.57726  Sterimol/B3: 4.16084
  Sterimol/B4: 4.41298  Sterimol/L: 13.3472 
 
 Surface and Volume Properties
  Accessible surface: 424.681  Positive charged surface: 309.557  Negative charged surface: 115.124  Volume: 201.625
  Hydrophobic surface: 311.673  Hydrophilic surface: 113.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.