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KEYORGANICS-ZINC02580709

 MMsINC code: MMs02111039
Type: Neutral
Formula: C8H13NO2
SMILES:   o1nc(O)c(CCCC)c1C
InChI:   InChI=1/C8H13NO2/c1-3-4-5-7-6(2)11-9-8(7)10/h3-5H2,1-2H3,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.197 g/mol  logS: -2.00006  SlogP: 2.03119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119715  Sterimol/B1: 2.16958  Sterimol/B2: 3.6588  Sterimol/B3: 3.72383
  Sterimol/B4: 4.91836  Sterimol/L: 11.017 
 
 Surface and Volume Properties
  Accessible surface: 358.865  Positive charged surface: 228.132  Negative charged surface: 130.733  Volume: 159
  Hydrophobic surface: 247.272  Hydrophilic surface: 111.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.