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PUBCHEM-ZINC05502777

 MMsINC code: MMs03289753
Type: Neutral
Formula: C10H21NO
SMILES:   O=C(NCCCCC)C(CC)C
InChI:   InChI=1/C10H21NO/c1-4-6-7-8-11-10(12)9(3)5-2/h9H,4-8H2,1-3H3,(H,11,12)/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.35591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.284 g/mol  logS: -2.24865  SlogP: 2.3389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363765  Sterimol/B1: 2.98744  Sterimol/B2: 3.00948  Sterimol/B3: 3.31301
  Sterimol/B4: 3.67002  Sterimol/L: 15.8184 
 
 Surface and Volume Properties
  Accessible surface: 440.622  Positive charged surface: 335.198  Negative charged surface: 105.424  Volume: 202.375
  Hydrophobic surface: 335.446  Hydrophilic surface: 105.176
 
 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.