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PUBCHEM-ZINC05600327

 MMsINC code: MMs03320313
Type: Neutral
Formula: C7H13NO
SMILES:   OC1C2N(CC1)CCC2
InChI:   InChI=1/C7H13NO/c9-7-3-5-8-4-1-2-6(7)8/h6-7,9H,1-5H2/t6-,7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.2954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.187 g/mol  logS: -0.18888  SlogP: 0.2154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232732  Sterimol/B1: 2.6215  Sterimol/B2: 3.3459  Sterimol/B3: 3.4428
  Sterimol/B4: 4.45156  Sterimol/L: 8.43648 
 
 Surface and Volume Properties
  Accessible surface: 304.655  Positive charged surface: 261.45  Negative charged surface: 43.2058  Volume: 134.125
  Hydrophobic surface: 257.764  Hydrophilic surface: 46.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03320314
PUBCHEM-ZINC05600327