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ENAMINE-ZINC04218209

 MMsINC code: MMs01535098
Type: Neutral
Formula: C8H13NO2
SMILES:   o1cccc1COCCCN
InChI:   InChI=1/C8H13NO2/c9-4-2-5-10-7-8-3-1-6-11-8/h1,3,6H,2,4-5,7,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.6906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.197 g/mol  logS: -1.14578  SlogP: 1.4114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670435  Sterimol/B1: 2.26048  Sterimol/B2: 3.13787  Sterimol/B3: 3.52512
  Sterimol/B4: 4.11914  Sterimol/L: 13.54 
 
 Surface and Volume Properties
  Accessible surface: 386.587  Positive charged surface: 265.564  Negative charged surface: 121.023  Volume: 162.25
  Hydrophobic surface: 292.566  Hydrophilic surface: 94.021
 
 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


MMs01535099
ENAMINE-ZINC04218209