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PUBCHEM-ZINC06037430

 MMsINC code: MMs03507474
Type: Neutral
Formula: C7H13NO
SMILES:   O=C1N(CC(CC1)C)C
InChI:   InChI=1/C7H13NO/c1-6-3-4-7(9)8(2)5-6/h6H,3-5H2,1-2H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.8828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.187 g/mol  logS: -0.29319  SlogP: 0.8747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135737  Sterimol/B1: 2.44547  Sterimol/B2: 2.8775  Sterimol/B3: 2.97161
  Sterimol/B4: 5.31038  Sterimol/L: 9.63322 
 
 Surface and Volume Properties
  Accessible surface: 316.237  Positive charged surface: 253.197  Negative charged surface: 63.0404  Volume: 139.75
  Hydrophobic surface: 257.605  Hydrophilic surface: 58.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.