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ALFAAESAR-ZINC02565042

 MMsINC code: MMs00023827
Type: Neutral
Formula: C10H20N2O2
SMILES:   O(C(C)(C)C)C(=O)N1CCCNCC1
InChI:   InChI=1/C10H20N2O2/c1-10(2,3)14-9(13)12-7-4-5-11-6-8-12/h11H,4-8H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.6329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.282 g/mol  logS: -0.83312  SlogP: 1.2168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155167  Sterimol/B1: 2.36261  Sterimol/B2: 2.95253  Sterimol/B3: 4.76305
  Sterimol/B4: 5.11527  Sterimol/L: 11.7088 
 
 Surface and Volume Properties
  Accessible surface: 417.587  Positive charged surface: 336.265  Negative charged surface: 81.3218  Volume: 208.875
  Hydrophobic surface: 328.97  Hydrophilic surface: 88.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00023828
ALFAAESAR-ZINC02565042