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CHEMBRIDGE-ZINC04028352

 MMsINC code: MMs00759990
Type: Neutral
Formula: C7H13NO2
SMILES:   OC(=O)C1NCCCCC1
InChI:   InChI=1/C7H13NO2/c9-7(10)6-4-2-1-3-5-8-6/h6,8H,1-5H2,(H,9,10)/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.4744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.186 g/mol  logS: -0.30924  SlogP: 0.6032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1853  Sterimol/B1: 2.70215  Sterimol/B2: 3.31807  Sterimol/B3: 3.46423
  Sterimol/B4: 4.52266  Sterimol/L: 9.8925 
 
 Surface and Volume Properties
  Accessible surface: 321.46  Positive charged surface: 238.357  Negative charged surface: 83.1025  Volume: 142.75
  Hydrophobic surface: 210.383  Hydrophilic surface: 111.077
 
 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.