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SIAL-ZINC04795646

 MMsINC code: MMs03925688
Type: Neutral
Formula: C8H14N2O2
SMILES:   O(C(=O)CC=1NCCCN=1)CC
InChI:   InChI=1/C8H14N2O2/c1-2-12-8(11)6-7-9-4-3-5-10-7/h2-6H2,1H3,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.8795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.212 g/mol  logS: -0.82579  SlogP: 0.3314  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0388134  Sterimol/B1: 2.87087  Sterimol/B2: 2.94666  Sterimol/B3: 3.5171
  Sterimol/B4: 3.93702  Sterimol/L: 13.2319 
 
 Surface and Volume Properties
  Accessible surface: 390.598  Positive charged surface: 324.806  Negative charged surface: 65.7926  Volume: 171.25
  Hydrophobic surface: 287.968  Hydrophilic surface: 102.63
 
 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: no related molecules available.