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ASINEX-ZINC04267368

 MMsINC code: MMs00322211
Type: Neutral
Formula: C9H18N2O2
SMILES:   OC(=O)CN1CCN(CC1)C(C)C
InChI:   InChI=1/C9H18N2O2/c1-8(2)11-5-3-10(4-6-11)7-9(12)13/h8H,3-7H2,1-2H3,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.255 g/mol  logS: -0.18542  SlogP: 0.097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127943  Sterimol/B1: 2.43706  Sterimol/B2: 2.5457  Sterimol/B3: 4.3894
  Sterimol/B4: 4.83993  Sterimol/L: 12.6858 
 
 Surface and Volume Properties
  Accessible surface: 393.745  Positive charged surface: 306.165  Negative charged surface: 87.5798  Volume: 192.125
  Hydrophobic surface: 257.652  Hydrophilic surface: 136.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.