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PUBCHEM-ZINC05591383

 MMsINC code: MMs03315941
Type: Neutral
Formula: C10H21NO
SMILES:   O=C(NC(CC)C)C(CCC)C
InChI:   InChI=1/C10H21NO/c1-5-7-8(3)10(12)11-9(4)6-2/h8-9H,5-7H2,1-4H3,(H,11,12)/t8-,9+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.07174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.284 g/mol  logS: -2.06064  SlogP: 2.3373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712905  Sterimol/B1: 2.72606  Sterimol/B2: 3.38965  Sterimol/B3: 3.80203
  Sterimol/B4: 4.15228  Sterimol/L: 13.3773 
 
 Surface and Volume Properties
  Accessible surface: 423.421  Positive charged surface: 307.976  Negative charged surface: 115.445  Volume: 202
  Hydrophobic surface: 308.296  Hydrophilic surface: 115.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.