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NIH-ZINC02839277

 MMsINC code: MMs02524357
Type: Neutral
Formula: C9H19NO2
SMILES:   OC(=O)CC(N)CCCCCC
InChI:   InChI=1/C9H19NO2/c1-2-3-4-5-6-8(10)7-9(11)12/h8H,2-7,10H2,1H3,(H,11,12)/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.68727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.256 g/mol  logS: -1.74952  SlogP: 1.7588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047354  Sterimol/B1: 2.55145  Sterimol/B2: 3.11171  Sterimol/B3: 3.18952
  Sterimol/B4: 3.38204  Sterimol/L: 15.6215 
 
 Surface and Volume Properties
  Accessible surface: 419.174  Positive charged surface: 315.811  Negative charged surface: 103.363  Volume: 191.125
  Hydrophobic surface: 258.5  Hydrophilic surface: 160.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.