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PUBCHEM-ZINC05185042

 MMsINC code: MMs03221416
Type: Neutral
Formula: C7H16N2O2
SMILES:   ONC1CCCCCC1NO
InChI:   InChI=1/C7H16N2O2/c10-8-6-4-2-1-3-5-7(6)9-11/h6-11H,1-5H2/t6-,7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.217 g/mol  logS: -0.05118  SlogP: 0.6453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202404  Sterimol/B1: 2.36146  Sterimol/B2: 3.66807  Sterimol/B3: 3.80312
  Sterimol/B4: 4.29409  Sterimol/L: 9.40637 
 
 Surface and Volume Properties
  Accessible surface: 347.305  Positive charged surface: 270.06  Negative charged surface: 77.2451  Volume: 161
  Hydrophobic surface: 207.384  Hydrophilic surface: 139.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.