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PUBCHEM-ZINC05503687

 MMsINC code: MMs03290366
Type: Neutral
Formula: C10H21NO
SMILES:   O=C(NCCCC)C(CC)(C)C
InChI:   InChI=1/C10H21NO/c1-5-7-8-11-9(12)10(3,4)6-2/h5-8H2,1-4H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.2361 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: 0.0742179  Sterimol/B1: 2.63784  Sterimol/B2: 3.62398  Sterimol/B3: 3.62428
  Sterimol/B4: 4.14525  Sterimol/L: 14.6196 
 
 Surface and Volume Properties
  Accessible surface: 420.402  Positive charged surface: 306.825  Negative charged surface: 113.577  Volume: 200.375
  Hydrophobic surface: 312.398  Hydrophilic surface: 108.004
 
 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.