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PUBCHEM-ZINC06037543

 MMsINC code: MMs03507593
Type: Neutral
Formula: C7H13NO
SMILES:   O=C1N(CCCC1C)C
InChI:   InChI=1/C7H13NO/c1-6-4-3-5-8(2)7(6)9/h6H,3-5H2,1-2H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.4637 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: 0.154517  Sterimol/B1: 2.56726  Sterimol/B2: 2.81714  Sterimol/B3: 3.2293
  Sterimol/B4: 5.44012  Sterimol/L: 9.55781 
 
 Surface and Volume Properties
  Accessible surface: 313.725  Positive charged surface: 258.035  Negative charged surface: 55.6898  Volume: 138.125
  Hydrophobic surface: 264.994  Hydrophilic surface: 48.731
 
 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.