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PUBCHEM-ZINC05591414

 MMsINC code: MMs03315970
Type: Neutral
Formula: C10H21NO
SMILES:   O=C(NC(CCC)C)CC(C)C
InChI:   InChI=1/C10H21NO/c1-5-6-9(4)11-10(12)7-8(2)3/h8-9H,5-7H2,1-4H3,(H,11,12)/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.76724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.284 g/mol  logS: -2.37409  SlogP: 2.3373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10211  Sterimol/B1: 2.54191  Sterimol/B2: 3.01186  Sterimol/B3: 3.60303
  Sterimol/B4: 6.30217  Sterimol/L: 13.2909 
 
 Surface and Volume Properties
  Accessible surface: 431.218  Positive charged surface: 323.558  Negative charged surface: 107.661  Volume: 203.25
  Hydrophobic surface: 320.801  Hydrophilic surface: 110.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.