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PUBCHEM-ZINC05526205

 MMsINC code: MMs03297534
Type: Neutral
Formula: C8H16N2O3
SMILES:   O1CCN(CC1)CCNC(OC)=O
InChI:   InChI=1/C8H16N2O3/c1-12-8(11)9-2-3-10-4-6-13-7-5-10/h2-7H2,1H3,(H,9,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.1907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.227 g/mol  logS: -0.0293  SlogP: -0.3254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457414  Sterimol/B1: 2.97253  Sterimol/B2: 3.15053  Sterimol/B3: 3.75379
  Sterimol/B4: 3.86506  Sterimol/L: 14.338 
 
 Surface and Volume Properties
  Accessible surface: 406.202  Positive charged surface: 355.11  Negative charged surface: 51.0918  Volume: 186.625
  Hydrophobic surface: 321.01  Hydrophilic surface: 85.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03297535
PUBCHEM-ZINC05526205