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TYGER-ZINC04203533

 MMsINC code: MMs03950581
Type: Neutral
Formula: C7H13NO2
SMILES:   OC(=O)C1CNCC1(C)C
InChI:   InChI=1/C7H13NO2/c1-7(2)4-8-3-5(7)6(9)10/h5,8H,3-4H2,1-2H3,(H,9,10)/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.2288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.186 g/mol  logS: 0.13605  SlogP: 0.3166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.438898  Sterimol/B1: 2.22489  Sterimol/B2: 2.64639  Sterimol/B3: 4.35616
  Sterimol/B4: 5.23976  Sterimol/L: 8.94963 
 
 Surface and Volume Properties
  Accessible surface: 316.862  Positive charged surface: 236.014  Negative charged surface: 80.8482  Volume: 143.625
  Hydrophobic surface: 173.318  Hydrophilic surface: 143.544
 
 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.