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PUBCHEM-ZINC05917404

 MMsINC code: MMs03442998
Type: Neutral
Formula: C10H21NO
SMILES:   O=C(NCC(C)C)C(CC)CC
InChI:   InChI=1/C10H21NO/c1-5-9(6-2)10(12)11-7-8(3)4/h8-9H,5-7H2,1-4H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.1775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.284 g/mol  logS: -1.9352  SlogP: 2.1948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103752  Sterimol/B1: 2.49405  Sterimol/B2: 3.30079  Sterimol/B3: 3.33318
  Sterimol/B4: 6.37426  Sterimol/L: 12.3031 
 
 Surface and Volume Properties
  Accessible surface: 425.523  Positive charged surface: 314.485  Negative charged surface: 111.038  Volume: 201
  Hydrophobic surface: 317.022  Hydrophilic surface: 108.501
 
 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.