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NCID-ZINC01723233

 MMsINC code: MMs02347531
Type: Neutral
Formula: C8H15NO2
SMILES:   OCC1(NC=O)CCCCC1
InChI:   InChI=1/C8H15NO2/c10-6-8(9-7-11)4-2-1-3-5-8/h7,10H,1-6H2,(H,9,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.6175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.213 g/mol  logS: -0.92799  SlogP: 0.4276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.365182  Sterimol/B1: 3.3695  Sterimol/B2: 3.41476  Sterimol/B3: 3.47972
  Sterimol/B4: 3.90667  Sterimol/L: 9.59337 
 
 Surface and Volume Properties
  Accessible surface: 336.89  Positive charged surface: 267.88  Negative charged surface: 69.0107  Volume: 160.5
  Hydrophobic surface: 235.714  Hydrophilic surface: 101.176
 
 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.