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ASINEX-ZINC04502681

 MMsINC code: MMs00344423
Type: Neutral
Formula: C8H16N2O2
SMILES:   OC(=O)CN1CCN(CC1)CC
InChI:   InChI=1/C8H16N2O2/c1-2-9-3-5-10(6-4-9)7-8(11)12/h2-7H2,1H3,(H,11,12)

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Potential Energy
Epot(MMFF94)=55.6783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.228 g/mol  logS: 0.14179  SlogP: -0.2915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809443  Sterimol/B1: 2.42777  Sterimol/B2: 2.55663  Sterimol/B3: 3.33137
  Sterimol/B4: 4.90004  Sterimol/L: 12.7377 
 
 Surface and Volume Properties
  Accessible surface: 379.645  Positive charged surface: 308.433  Negative charged surface: 71.2122  Volume: 175.375
  Hydrophobic surface: 259.691  Hydrophilic surface: 119.954
 
 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.