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NCID-ZINC01732813

 MMsINC code: MMs02355429
Type: Neutral
Formula: C8H16N2O2
SMILES:   OC(=O)C(N)CN1CCCCC1
InChI:   InChI=1/C8H16N2O2/c9-7(8(11)12)6-10-4-2-1-3-5-10/h7H,1-6,9H2,(H,11,12)/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.8224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.228 g/mol  logS: 0.07022  SlogP: -0.1158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165303  Sterimol/B1: 2.81532  Sterimol/B2: 3.52654  Sterimol/B3: 3.9762
  Sterimol/B4: 4.05691  Sterimol/L: 11.7476 
 
 Surface and Volume Properties
  Accessible surface: 374.011  Positive charged surface: 284.781  Negative charged surface: 89.2301  Volume: 173.75
  Hydrophobic surface: 229.368  Hydrophilic surface: 144.643
 
 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.