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CHEMBLOCK-ZINC04343322

 MMsINC code: MMs00547976
Type: Neutral
Formula: C8H16N2O2
SMILES:   OC(=O)C(N1CCNCC1)CC
InChI:   InChI=1/C8H16N2O2/c1-2-7(8(11)12)10-5-3-9-4-6-10/h7,9H,2-6H2,1H3,(H,11,12)/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.228 g/mol  logS: 0.07097  SlogP: -0.2452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276586  Sterimol/B1: 2.20021  Sterimol/B2: 3.01373  Sterimol/B3: 4.21331
  Sterimol/B4: 6.43869  Sterimol/L: 9.82575 
 
 Surface and Volume Properties
  Accessible surface: 362.884  Positive charged surface: 294.679  Negative charged surface: 68.2056  Volume: 173.25
  Hydrophobic surface: 232.776  Hydrophilic surface: 130.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.