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NCID-ZINC01623556

 MMsINC code: MMs02270875
Type: Neutral
Formula: C9H16N2O2
SMILES:   O1CCN(CC1)C(=O)CCN1CC1
InChI:   InChI=1/C9H16N2O2/c12-9(1-2-10-3-4-10)11-5-7-13-8-6-11/h1-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.239 g/mol  logS: 0.12275  SlogP: -0.4491  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.074968  Sterimol/B1: 2.17286  Sterimol/B2: 3.63439  Sterimol/B3: 3.80391
  Sterimol/B4: 4.06777  Sterimol/L: 12.7991 
 
 Surface and Volume Properties
  Accessible surface: 403.282  Positive charged surface: 313.566  Negative charged surface: 89.7157  Volume: 188.75
  Hydrophobic surface: 352.344  Hydrophilic surface: 50.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02270876
NCID-ZINC01623556