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PUBCHEM-ZINC03127765

 MMsINC code: MMs02997896
Type: Neutral
Formula: C10H21NO
SMILES:   O=C(NCCCCC)C(C)(C)C
InChI:   InChI=1/C10H21NO/c1-5-6-7-8-11-9(12)10(2,3)4/h5-8H2,1-4H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.2341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.284 g/mol  logS: -1.9352  SlogP: 2.3389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674969  Sterimol/B1: 3.1979  Sterimol/B2: 3.56948  Sterimol/B3: 3.62439
  Sterimol/B4: 3.62487  Sterimol/L: 14.5945 
 
 Surface and Volume Properties
  Accessible surface: 432.618  Positive charged surface: 320.694  Negative charged surface: 111.925  Volume: 202.375
  Hydrophobic surface: 326.8  Hydrophilic surface: 105.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.