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NCID-ZINC01697229

 MMsINC code: MMs02327844
Type: Neutral
Formula: C9H17NO2
SMILES:   OCCNC(=O)C1CCCCC1
InChI:   InChI=1/C9H17NO2/c11-7-6-10-9(12)8-4-2-1-3-5-8/h8,11H,1-7H2,(H,10,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.3741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.24 g/mol  logS: -1.41509  SlogP: 0.6752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675024  Sterimol/B1: 2.56892  Sterimol/B2: 3.23027  Sterimol/B3: 3.41417
  Sterimol/B4: 4.38563  Sterimol/L: 12.4663 
 
 Surface and Volume Properties
  Accessible surface: 391.032  Positive charged surface: 315.105  Negative charged surface: 75.9263  Volume: 179.875
  Hydrophobic surface: 304.895  Hydrophilic surface: 86.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.