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PHARMEK-ZINC01250530

 MMsINC code: MMs02619094
Type: Neutral
Formula: C7H16N2O2
SMILES:   ONC1(CCCCC1NO)C
InChI:   InChI=1/C7H16N2O2/c1-7(9-11)5-3-2-4-6(7)8-10/h6,8-11H,2-5H2,1H3/t6-,7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.217 g/mol  logS: 0.13683  SlogP: 0.6453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.350092  Sterimol/B1: 1.969  Sterimol/B2: 3.79779  Sterimol/B3: 4.54037
  Sterimol/B4: 4.6461  Sterimol/L: 9.30394 
 
 Surface and Volume Properties
  Accessible surface: 343.438  Positive charged surface: 267.178  Negative charged surface: 76.2605  Volume: 159
  Hydrophobic surface: 190.049  Hydrophilic surface: 153.389
 
 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.