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PUBCHEM-ZINC05160212

 MMsINC code: MMs03215933
Type: Neutral
Formula: C9H16N2O2
SMILES:   O=C1N(CCC1)CCCNC(=O)C
InChI:   InChI=1/C9H16N2O2/c1-8(12)10-5-3-7-11-6-2-4-9(11)13/h2-7H2,1H3,(H,10,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.87937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.239 g/mol  logS: -0.27135  SlogP: 0.135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08072  Sterimol/B1: 2.68174  Sterimol/B2: 3.41767  Sterimol/B3: 3.72778
  Sterimol/B4: 4.2907  Sterimol/L: 13.9663 
 
 Surface and Volume Properties
  Accessible surface: 414.488  Positive charged surface: 305.293  Negative charged surface: 109.194  Volume: 189.875
  Hydrophobic surface: 318.894  Hydrophilic surface: 95.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.